ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate;methyl 6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid

C80H94N6O18 — CID 91337592

IUPACditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate;methyl 6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid
SMILESCOC(=O)c1cc(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(NC2CCN(C(=O)OCc3ccccc3)CC2)cc1C.COC(=O)c1cc2c(cc1C)N(C1CCN(C(=O)OCc3ccccc3)CC1)C(=O)C2.Cc1cc2c(cc1C(=O)O)CC(=O)N2C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C33H44N2O8.C24H26N2O5.C23H24N2O5/c1-21-18-26(34-23-14-16-35(17-15-23)31(39)41-20-22-12-10-9-11-13-22)25(19-24(21)28(36)40-8)27(29(37)42-32(2,3)4)30(38)43-33(5,6)7;1-16-12-21-18(13-20(16)23(28)30-2)14-22(27)26(21)19-8-10-25(11-9-19)24(29)31-15-17-6-4-3-5-7-17;1-15-11-20-17(12-19(15)22(27)28)13-21(26)25(20)18-7-9-24(10-8-18)23(29)30-14-16-5-3-2-4-6-16/h9-13,18-19,23,27,34H,14-17,20H2,1-8H3;3-7,12-13,19H,8-11,14-15H2,1-2H3;2-6,11-12,18H,7-10,13-14H2,1H3,(H,27,28)
InChIKeyMTWMLRZAOQNKHX-UHFFFAOYSA-N
MW1427.66 g/mol
LogP12.62
Rot. Bonds16

About ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate;methyl 6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid

ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate;methyl 6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid (PubChem CID 91337592) has the molecular formula C80H94N6O18 and a molecular weight of 1427.66 g/mol. Its IUPAC name is ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate;methyl 6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid.

Molecular Properties

Compound Nameditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate;methyl 6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid
PubChem CID91337592
Molecular FormulaC80H94N6O18
Molecular Weight1427.66 g/mol
Exact Mass1426.66
IUPAC Nameditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate;methyl 6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid
SMILESCOC(=O)c1cc(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(NC2CCN(C(=O)OCc3ccccc3)CC2)cc1C.COC(=O)c1cc2c(cc1C)N(C1CCN(C(=O)OCc3ccccc3)CC1)C(=O)C2.Cc1cc2c(cc1C(=O)O)CC(=O)N2C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C33H44N2O8.C24H26N2O5.C23H24N2O5/c1-21-18-26(34-23-14-16-35(17-15-23)31(39)41-20-22-12-10-9-11-13-22)25(19-24(21)28(36)40-8)27(29(37)42-32(2,3)4)30(38)43-33(5,6)7;1-16-12-21-18(13-20(16)23(28)30-2)14-22(27)26(21)19-8-10-25(11-9-19)24(29)31-15-17-6-4-3-5-7-17;1-15-11-20-17(12-19(15)22(27)28)13-21(26)25(20)18-7-9-24(10-8-18)23(29)30-14-16-5-3-2-4-6-16/h9-13,18-19,23,27,34H,14-17,20H2,1-8H3;3-7,12-13,19H,8-11,14-15H2,1-2H3;2-6,11-12,18H,7-10,13-14H2,1H3,(H,27,28)
InChIKeyMTWMLRZAOQNKHX-UHFFFAOYSA-N
XLogP12.62
TPSA283.77 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001427.66
LogP ≤ 512.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate;methyl 6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid with MolForge

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Related Compounds

3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide;3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoic acid;methyl 3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzoate;hydrochloride
CID 163546992
methyl 2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;2-oxo-1'-[4-(trifluoromethyl)benzoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylic acid
CID 175778223
Ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate
CID 59846705
methyl (3Z)-2-hydroxy-5-methyl-3-[[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate
CID 155000548
benzyl 3-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoate;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoic acid;3-oxo-3-phenylmethoxypropanoic acid;propanedioic acid
CID 157139779
sodium;tert-butyl 3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(4-ethoxycarbonylphenyl)-N-ethyl-2-methylanilino]pyrrolidine-1-carboxylate;4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4-methylphenyl]benzoic acid;hydroxide
CID 157377881
methyl 2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid
CID 158525649
tert-butyl 2-[4-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;methane;1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;(1S)-1-phenylethanamine
CID 158615178
4-amino-3-(aminomethyl)benzoic acid;4-aminobenzoic acid;3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)benzoic acid;4-(2-methoxy-2-oxoethyl)benzoic acid;methyl 4-amino-3-(aminomethyl)benzoate;methyl 3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylate
CID 158822340
tert-butyl N-[2-[2-[1-(2-morpholin-4-ylethyl)-2-oxo-3H-indol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 1-(2-morpholin-4-ylethyl)-2-oxo-3H-indole-5-carboxylate;methyl 2-oxo-1,3-dihydroindene-5-carboxylate;1-(2-morpholin-4-ylethyl)-2-oxo-3H-indole-5-carboxylic acid
CID 159141514
4-amino-3-(aminomethyl)benzoic acid;4-aminobenzoic acid;3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)benzoic acid;4-(2-methoxy-2-oxoethyl)benzoic acid;methyl 4-amino-3-(aminomethyl)benzoate;methyl 3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylate;3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 159913025
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 6-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-methylphenyl]spiro[2H-indole-3,4'-oxane]-1-carboxylate;bis(N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(piperidin-4-yl)amino]-2-methyl-5-spiro[1,2-dihydroindole-3,4'-oxane]-6-ylbenzamide);3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-indole-3,4'-oxane]-6-yl]benzoic acid;methane
CID 163420845

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate;methyl 6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid?
The IUPAC name of ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate;methyl 6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid (CID 91337592) is ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate;methyl 6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid.
What is the SMILES notation for ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate;methyl 6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid?
The canonical SMILES for ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate;methyl 6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid is COC(=O)c1cc(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(NC2CCN(C(=O)OCc3ccccc3)CC2)cc1C.COC(=O)c1cc2c(cc1C)N(C1CCN(C(=O)OCc3ccccc3)CC1)C(=O)C2.Cc1cc2c(cc1C(=O)O)CC(=O)N2C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate;methyl 6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid?
The InChIKey is MTWMLRZAOQNKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O8.C24H26N2O5.C23H24N2O5/c1-21-18-26(34-23-14-16-35(17-15-23)31(39)41-20-22-12-10-9-11-13-22)25(19-24(21)28(36)40-8)27(29(37)42-32(2,3)4)30(38)43-33(5,6)7;1-16-12-21-18(13-20(16)23(28)30-2)14-22(27)26(21)19-8-10-25(11-9-19)24(29)31-15-17-6-4-3-5-7-17;1-15-11-20-17(12-19(15)22(27)28)13-21(26)25(20)18-7-9-24(10-8-18)23(29)30-14-16-5-3-2-4-6-16/h9-13,18-19,23,27,34H,14-17,20H2,1-8H3;3-7,12-13,19H,8-11,14-15H2,1-2H3;2-6,11-12,18H,7-10,13-14H2,1H3,(H,27,28).
What are the key properties of ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate;methyl 6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid?
ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate;methyl 6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid has a molecular weight of 1427.66 g/mol, XLogP of 12.62, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[5-methoxycarbonyl-4-methyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioate;methyl 6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;6-methyl-2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid is sourced from PubChem (CID 91337592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).