methanamine;methyl 3-amino-4-(2,2-dimethoxyethyl)benzoate;methyl 4-(2,2-dimethoxyethyl)-3-[(1-methylpiperidin-4-yl)amino]benzoate;N-methyl-1-(1-methylpiperidin-4-yl)indole-6-carboxamide;bis(methyl 1-(1-methylpiperidin-4-yl)indole-6-carboxylate);1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)indole-6-carboxylic acid;propane

C104H153N15O16 — CID 160629256

IUPACmethanamine;methyl 3-amino-4-(2,2-dimethoxyethyl)benzoate;methyl 4-(2,2-dimethoxyethyl)-3-[(1-methylpiperidin-4-yl)amino]benzoate;N-methyl-1-(1-methylpiperidin-4-yl)indole-6-carboxamide;bis(methyl 1-(1-methylpiperidin-4-yl)indole-6-carboxylate);1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)indole-6-carboxylic acid;propane
SMILESCCC.CN.CN.CN1CCC(=O)CC1.CN1CCC(n2ccc3ccc(C(=O)O)cc32)CC1.CNC(=O)c1ccc2ccn(C3CCN(C)CC3)c2c1.COC(=O)c1ccc(CC(OC)OC)c(N)c1.COC(=O)c1ccc(CC(OC)OC)c(NC2CCN(C)CC2)c1.COC(=O)c1ccc2ccn(C3CCN(C)CC3)c2c1.COC(=O)c1ccc2ccn(C3CCN(C)CC3)c2c1
InChIInChI=1S/C18H28N2O4.C16H21N3O.2C16H20N2O2.C15H18N2O2.C12H17NO4.C6H11NO.C3H8.2CH5N/c1-20-9-7-15(8-10-20)19-16-11-14(18(21)24-4)6-5-13(16)12-17(22-2)23-3;1-17-16(20)13-4-3-12-5-10-19(15(12)11-13)14-6-8-18(2)9-7-14;2*1-17-8-6-14(7-9-17)18-10-5-12-3-4-13(11-15(12)18)16(19)20-2;1-16-7-5-13(6-8-16)17-9-4-11-2-3-12(15(18)19)10-14(11)17;1-15-11(16-2)7-8-4-5-9(6-10(8)13)12(14)17-3;1-7-4-2-6(8)3-5-7;1-3-2;2*1-2/h5-6,11,15,17,19H,7-10,12H2,1-4H3;3-5,10-11,14H,6-9H2,1-2H3,(H,17,20);2*3-5,10-11,14H,6-9H2,1-2H3;2-4,9-10,13H,5-8H2,1H3,(H,18,19);4-6,11H,7,13H2,1-3H3;2-5H2,1H3;3H2,1-2H3;2*2H2,1H3
InChIKeyRHSCIDAQIDXXDT-UHFFFAOYSA-N
MW1869.46 g/mol
LogP14.47
Rot. Bonds20

About methanamine;methyl 3-amino-4-(2,2-dimethoxyethyl)benzoate;methyl 4-(2,2-dimethoxyethyl)-3-[(1-methylpiperidin-4-yl)amino]benzoate;N-methyl-1-(1-methylpiperidin-4-yl)indole-6-carboxamide;bis(methyl 1-(1-methylpiperidin-4-yl)indole-6-carboxylate);1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)indole-6-carboxylic acid;propane

methanamine;methyl 3-amino-4-(2,2-dimethoxyethyl)benzoate;methyl 4-(2,2-dimethoxyethyl)-3-[(1-methylpiperidin-4-yl)amino]benzoate;N-methyl-1-(1-methylpiperidin-4-yl)indole-6-carboxamide;bis(methyl 1-(1-methylpiperidin-4-yl)indole-6-carboxylate);1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)indole-6-carboxylic acid;propane (PubChem CID 160629256) has the molecular formula C104H153N15O16 and a molecular weight of 1869.46 g/mol. Its IUPAC name is methanamine;methyl 3-amino-4-(2,2-dimethoxyethyl)benzoate;methyl 4-(2,2-dimethoxyethyl)-3-[(1-methylpiperidin-4-yl)amino]benzoate;N-methyl-1-(1-methylpiperidin-4-yl)indole-6-carboxamide;bis(methyl 1-(1-methylpiperidin-4-yl)indole-6-carboxylate);1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)indole-6-carboxylic acid;propane.

Molecular Properties

Compound Namemethanamine;methyl 3-amino-4-(2,2-dimethoxyethyl)benzoate;methyl 4-(2,2-dimethoxyethyl)-3-[(1-methylpiperidin-4-yl)amino]benzoate;N-methyl-1-(1-methylpiperidin-4-yl)indole-6-carboxamide;bis(methyl 1-(1-methylpiperidin-4-yl)indole-6-carboxylate);1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)indole-6-carboxylic acid;propane
PubChem CID160629256
Molecular FormulaC104H153N15O16
Molecular Weight1869.46 g/mol
Exact Mass1868.16
IUPAC Namemethanamine;methyl 3-amino-4-(2,2-dimethoxyethyl)benzoate;methyl 4-(2,2-dimethoxyethyl)-3-[(1-methylpiperidin-4-yl)amino]benzoate;N-methyl-1-(1-methylpiperidin-4-yl)indole-6-carboxamide;bis(methyl 1-(1-methylpiperidin-4-yl)indole-6-carboxylate);1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)indole-6-carboxylic acid;propane
SMILESCCC.CN.CN.CN1CCC(=O)CC1.CN1CCC(n2ccc3ccc(C(=O)O)cc32)CC1.CNC(=O)c1ccc2ccn(C3CCN(C)CC3)c2c1.COC(=O)c1ccc(CC(OC)OC)c(N)c1.COC(=O)c1ccc(CC(OC)OC)c(NC2CCN(C)CC2)c1.COC(=O)c1ccc2ccn(C3CCN(C)CC3)c2c1.COC(=O)c1ccc2ccn(C3CCN(C)CC3)c2c1
InChIInChI=1S/C18H28N2O4.C16H21N3O.2C16H20N2O2.C15H18N2O2.C12H17NO4.C6H11NO.C3H8.2CH5N/c1-20-9-7-15(8-10-20)19-16-11-14(18(21)24-4)6-5-13(16)12-17(22-2)23-3;1-17-16(20)13-4-3-12-5-10-19(15(12)11-13)14-6-8-18(2)9-7-14;2*1-17-8-6-14(7-9-17)18-10-5-12-3-4-13(11-15(12)18)16(19)20-2;1-16-7-5-13(6-8-16)17-9-4-11-2-3-12(15(18)19)10-14(11)17;1-15-11(16-2)7-8-4-5-9(6-10(8)13)12(14)17-3;1-7-4-2-6(8)3-5-7;1-3-2;2*1-2/h5-6,11,15,17,19H,7-10,12H2,1-4H3;3-5,10-11,14H,6-9H2,1-2H3,(H,17,20);2*3-5,10-11,14H,6-9H2,1-2H3;2-4,9-10,13H,5-8H2,1H3,(H,18,19);4-6,11H,7,13H2,1-3H3;2-5H2,1H3;3H2,1-2H3;2*2H2,1H3
InChIKeyRHSCIDAQIDXXDT-UHFFFAOYSA-N
XLogP14.47
TPSA354.84 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds20
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001869.46
LogP ≤ 514.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methanamine;methyl 3-amino-4-(2,2-dimethoxyethyl)benzoate;methyl 4-(2,2-dimethoxyethyl)-3-[(1-methylpiperidin-4-yl)amino]benzoate;N-methyl-1-(1-methylpiperidin-4-yl)indole-6-carboxamide;bis(methyl 1-(1-methylpiperidin-4-yl)indole-6-carboxylate);1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)indole-6-carboxylic acid;propane with MolForge

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Related Compounds

N-(4-acetylphenyl)-2,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide;1-(1-azabicyclo[2.2.2]octan-3-yl)-2,5-dimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-[1-[2-(dimethylamino)-2-oxoethyl]pyrrol-3-yl]indole-6-carboxylic acid;1-[2-(dimethylamino)ethyl]-N-(2-fluoro-4-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 158162396
Sodium;3-cyclohexyl-16-piperidin-4-yl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-16-piperidin-4-yl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide
CID 157148494
methane;methyl 4-piperidin-4-ylbenzoate;methyl 4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate;1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indole-5-carbaldehyde;4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoic acid;hydrochloride
CID 157164280
3-Cyclohexyl-16-(1-methylpiperidin-4-yl)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-16-(1-methylpiperidin-4-yl)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;methyl 3-cyclohexyl-16-piperidin-4-yl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate
CID 157273116
6-(2,3-dihydroindole-1-carbonyl)-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-(3,4-dihydro-2H-quinoline-1-carbonyl)-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-(2,3-dihydroindole-1-carbonyl)-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-(3,4-dihydro-2H-quinoline-1-carbonyl)-5H-cyclopenta[b]pyridine-4-carboxylate;6-[1-(4-methylphenyl)ethyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-(piperidine-1-carbonyl)-5H-cyclopenta[b]pyridine-4-carboxylate;6-(piperidine-1-carbonyl)-5H-cyclopenta[b]pyridine-4-carboxylic acid
CID 157288997
tert-butyl (3S)-3-amino-3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid
CID 157301011
3-Cyclohexyl-16-[2-(dimethylamino)ethylcarbamoyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-16-[2-(dimethylamino)ethylcarbamoyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;oxolane
CID 157366965
13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;(E)-3-[4-[[1-[[13-cyclohexyl-6-(piperidine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid;13-cyclohexyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methane;methyl 13-cyclohexyl-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;methyl 13-cyclohexyl-6-(4-pyridin-4-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 157607490
ethyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate;N-methyl-4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxamide;4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxamide;1-[4-(1-pentylindole-3-carbonyl)naphthalen-1-yl]propan-1-one
CID 157619333
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;1-[1-[2-(4-fluorophenyl)piperidin-4-yl]ethyl]-2-methylindole-3-carboxylic acid;1-[1-[1-[2-(4-fluorophenyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]ethanone;3-[3-[1-[1-[2-(4-fluorophenyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;1-[1-[1-[2-(4-fluorophenyl)-4-pyridinyl]ethyl]-2-methylindol-3-yl]ethanone
CID 157734893
methyl 3-amino-4-(2,2-dimethoxyethyl)benzoate;bis(methyl 4-(2,2-dimethoxyethyl)-3-nitrobenzoate);methyl 4-[(E)-2-(dimethylamino)ethenyl]-3-nitrobenzoate;4-methyl-3-nitrobenzoic acid;methyl 1-piperidin-1-id-4-ylindole-6-carboxylate;piperidin-1-id-4-one;bis(yttrium)
CID 157804005
3-amino-4-(2,2-dimethoxyethyl)-N-methylbenzamide;benzyl 4-[6-(methylcarbamoyl)indol-1-yl]piperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate
CID 157805771

Frequently Asked Questions

What is the IUPAC name of methanamine;methyl 3-amino-4-(2,2-dimethoxyethyl)benzoate;methyl 4-(2,2-dimethoxyethyl)-3-[(1-methylpiperidin-4-yl)amino]benzoate;N-methyl-1-(1-methylpiperidin-4-yl)indole-6-carboxamide;bis(methyl 1-(1-methylpiperidin-4-yl)indole-6-carboxylate);1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)indole-6-carboxylic acid;propane?
The IUPAC name of methanamine;methyl 3-amino-4-(2,2-dimethoxyethyl)benzoate;methyl 4-(2,2-dimethoxyethyl)-3-[(1-methylpiperidin-4-yl)amino]benzoate;N-methyl-1-(1-methylpiperidin-4-yl)indole-6-carboxamide;bis(methyl 1-(1-methylpiperidin-4-yl)indole-6-carboxylate);1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)indole-6-carboxylic acid;propane (CID 160629256) is methanamine;methyl 3-amino-4-(2,2-dimethoxyethyl)benzoate;methyl 4-(2,2-dimethoxyethyl)-3-[(1-methylpiperidin-4-yl)amino]benzoate;N-methyl-1-(1-methylpiperidin-4-yl)indole-6-carboxamide;bis(methyl 1-(1-methylpiperidin-4-yl)indole-6-carboxylate);1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)indole-6-carboxylic acid;propane.
What is the SMILES notation for methanamine;methyl 3-amino-4-(2,2-dimethoxyethyl)benzoate;methyl 4-(2,2-dimethoxyethyl)-3-[(1-methylpiperidin-4-yl)amino]benzoate;N-methyl-1-(1-methylpiperidin-4-yl)indole-6-carboxamide;bis(methyl 1-(1-methylpiperidin-4-yl)indole-6-carboxylate);1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)indole-6-carboxylic acid;propane?
The canonical SMILES for methanamine;methyl 3-amino-4-(2,2-dimethoxyethyl)benzoate;methyl 4-(2,2-dimethoxyethyl)-3-[(1-methylpiperidin-4-yl)amino]benzoate;N-methyl-1-(1-methylpiperidin-4-yl)indole-6-carboxamide;bis(methyl 1-(1-methylpiperidin-4-yl)indole-6-carboxylate);1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)indole-6-carboxylic acid;propane is CCC.CN.CN.CN1CCC(=O)CC1.CN1CCC(n2ccc3ccc(C(=O)O)cc32)CC1.CNC(=O)c1ccc2ccn(C3CCN(C)CC3)c2c1.COC(=O)c1ccc(CC(OC)OC)c(N)c1.COC(=O)c1ccc(CC(OC)OC)c(NC2CCN(C)CC2)c1.COC(=O)c1ccc2ccn(C3CCN(C)CC3)c2c1.COC(=O)c1ccc2ccn(C3CCN(C)CC3)c2c1.
What is the InChIKey of methanamine;methyl 3-amino-4-(2,2-dimethoxyethyl)benzoate;methyl 4-(2,2-dimethoxyethyl)-3-[(1-methylpiperidin-4-yl)amino]benzoate;N-methyl-1-(1-methylpiperidin-4-yl)indole-6-carboxamide;bis(methyl 1-(1-methylpiperidin-4-yl)indole-6-carboxylate);1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)indole-6-carboxylic acid;propane?
The InChIKey is RHSCIDAQIDXXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4.C16H21N3O.2C16H20N2O2.C15H18N2O2.C12H17NO4.C6H11NO.C3H8.2CH5N/c1-20-9-7-15(8-10-20)19-16-11-14(18(21)24-4)6-5-13(16)12-17(22-2)23-3;1-17-16(20)13-4-3-12-5-10-19(15(12)11-13)14-6-8-18(2)9-7-14;2*1-17-8-6-14(7-9-17)18-10-5-12-3-4-13(11-15(12)18)16(19)20-2;1-16-7-5-13(6-8-16)17-9-4-11-2-3-12(15(18)19)10-14(11)17;1-15-11(16-2)7-8-4-5-9(6-10(8)13)12(14)17-3;1-7-4-2-6(8)3-5-7;1-3-2;2*1-2/h5-6,11,15,17,19H,7-10,12H2,1-4H3;3-5,10-11,14H,6-9H2,1-2H3,(H,17,20);2*3-5,10-11,14H,6-9H2,1-2H3;2-4,9-10,13H,5-8H2,1H3,(H,18,19);4-6,11H,7,13H2,1-3H3;2-5H2,1H3;3H2,1-2H3;2*2H2,1H3.
What are the key properties of methanamine;methyl 3-amino-4-(2,2-dimethoxyethyl)benzoate;methyl 4-(2,2-dimethoxyethyl)-3-[(1-methylpiperidin-4-yl)amino]benzoate;N-methyl-1-(1-methylpiperidin-4-yl)indole-6-carboxamide;bis(methyl 1-(1-methylpiperidin-4-yl)indole-6-carboxylate);1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)indole-6-carboxylic acid;propane?
methanamine;methyl 3-amino-4-(2,2-dimethoxyethyl)benzoate;methyl 4-(2,2-dimethoxyethyl)-3-[(1-methylpiperidin-4-yl)amino]benzoate;N-methyl-1-(1-methylpiperidin-4-yl)indole-6-carboxamide;bis(methyl 1-(1-methylpiperidin-4-yl)indole-6-carboxylate);1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)indole-6-carboxylic acid;propane has a molecular weight of 1869.46 g/mol, XLogP of 14.47, 20 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;methyl 3-amino-4-(2,2-dimethoxyethyl)benzoate;methyl 4-(2,2-dimethoxyethyl)-3-[(1-methylpiperidin-4-yl)amino]benzoate;N-methyl-1-(1-methylpiperidin-4-yl)indole-6-carboxamide;bis(methyl 1-(1-methylpiperidin-4-yl)indole-6-carboxylate);1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)indole-6-carboxylic acid;propane is sourced from PubChem (CID 160629256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).