3-cyclohexyl-16-[[ethyl(methyl)amino]methyl]-15-formyl-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;N-(dimethylaminosulfanyl)methanamine

C34H45N5O3S — CID 143830852

IUPAC3-cyclohexyl-16-[[ethyl(methyl)amino]methyl]-15-formyl-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;N-(dimethylaminosulfanyl)methanamine
SMILESCCN(C)Cc1c(C=O)n2c3c(cccc13)-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1CCC2.CNSN(C)C
InChIInChI=1S/C31H35N3O3.C3H10N2S/c1-3-32(2)18-25-22-11-7-12-24-29(22)34(27(25)19-35)16-8-15-33-26-17-21(31(36)37)13-14-23(26)28(30(24)33)20-9-5-4-6-10-20;1-4-6-5(2)3/h7,11-14,17,19-20H,3-6,8-10,15-16,18H2,1-2H3,(H,36,37);4H,1-3H3
InChIKeyAAHIAZNDYPWTES-UHFFFAOYSA-N
MW603.83 g/mol
LogP7.01
Rot. Bonds8

About 3-cyclohexyl-16-[[ethyl(methyl)amino]methyl]-15-formyl-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;N-(dimethylaminosulfanyl)methanamine

3-cyclohexyl-16-[[ethyl(methyl)amino]methyl]-15-formyl-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;N-(dimethylaminosulfanyl)methanamine (PubChem CID 143830852) has the molecular formula C34H45N5O3S and a molecular weight of 603.83 g/mol. Its IUPAC name is 3-cyclohexyl-16-[[ethyl(methyl)amino]methyl]-15-formyl-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;N-(dimethylaminosulfanyl)methanamine.

Molecular Properties

Compound Name3-cyclohexyl-16-[[ethyl(methyl)amino]methyl]-15-formyl-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;N-(dimethylaminosulfanyl)methanamine
PubChem CID143830852
Molecular FormulaC34H45N5O3S
Molecular Weight603.83 g/mol
Exact Mass603.32
IUPAC Name3-cyclohexyl-16-[[ethyl(methyl)amino]methyl]-15-formyl-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;N-(dimethylaminosulfanyl)methanamine
SMILESCCN(C)Cc1c(C=O)n2c3c(cccc13)-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1CCC2.CNSN(C)C
InChIInChI=1S/C31H35N3O3.C3H10N2S/c1-3-32(2)18-25-22-11-7-12-24-29(22)34(27(25)19-35)16-8-15-33-26-17-21(31(36)37)13-14-23(26)28(30(24)33)20-9-5-4-6-10-20;1-4-6-5(2)3/h7,11-14,17,19-20H,3-6,8-10,15-16,18H2,1-2H3,(H,36,37);4H,1-3H3
InChIKeyAAHIAZNDYPWTES-UHFFFAOYSA-N
XLogP7.01
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.83
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-cyclohexyl-16-[[ethyl(methyl)amino]methyl]-15-formyl-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;N-(dimethylaminosulfanyl)methanamine with MolForge

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Related Compounds

3-cyclohexyl-15-(dimethylaminosulfanylcarbamoyl)-16-[[ethyl(methyl)amino]methyl]-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
CID 143830898
lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-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-15-[(dimethylamino)methyl]-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 159499029
ethane;methyl 3-cyclohexyl-16-methyl-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 143830874
12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate
CID 157061369
13-cyclohexyl-4-[[2-(dimethylamino)-2-oxoethyl]amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 66795259
20-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid
CID 11540112
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
13-cyclohexyl-3-hydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 11617733
19-cyclohexyl-8-(2-pyrrolidin-1-ylethylamino)-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
CID 135016315
13-cyclohexyl-4-[3-[(dimethylamino)methyl]phenyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;hydrochloride
CID 66795298
methyl 19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 11995326
3-cyclohexyl-10,14-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid
CID 59664843

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-16-[[ethyl(methyl)amino]methyl]-15-formyl-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;N-(dimethylaminosulfanyl)methanamine?
The IUPAC name of 3-cyclohexyl-16-[[ethyl(methyl)amino]methyl]-15-formyl-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;N-(dimethylaminosulfanyl)methanamine (CID 143830852) is 3-cyclohexyl-16-[[ethyl(methyl)amino]methyl]-15-formyl-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;N-(dimethylaminosulfanyl)methanamine.
What is the SMILES notation for 3-cyclohexyl-16-[[ethyl(methyl)amino]methyl]-15-formyl-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;N-(dimethylaminosulfanyl)methanamine?
The canonical SMILES for 3-cyclohexyl-16-[[ethyl(methyl)amino]methyl]-15-formyl-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;N-(dimethylaminosulfanyl)methanamine is CCN(C)Cc1c(C=O)n2c3c(cccc13)-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1CCC2.CNSN(C)C.
What is the InChIKey of 3-cyclohexyl-16-[[ethyl(methyl)amino]methyl]-15-formyl-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;N-(dimethylaminosulfanyl)methanamine?
The InChIKey is AAHIAZNDYPWTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3.C3H10N2S/c1-3-32(2)18-25-22-11-7-12-24-29(22)34(27(25)19-35)16-8-15-33-26-17-21(31(36)37)13-14-23(26)28(30(24)33)20-9-5-4-6-10-20;1-4-6-5(2)3/h7,11-14,17,19-20H,3-6,8-10,15-16,18H2,1-2H3,(H,36,37);4H,1-3H3.
What are the key properties of 3-cyclohexyl-16-[[ethyl(methyl)amino]methyl]-15-formyl-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;N-(dimethylaminosulfanyl)methanamine?
3-cyclohexyl-16-[[ethyl(methyl)amino]methyl]-15-formyl-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;N-(dimethylaminosulfanyl)methanamine has a molecular weight of 603.83 g/mol, XLogP of 7.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-16-[[ethyl(methyl)amino]methyl]-15-formyl-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;N-(dimethylaminosulfanyl)methanamine is sourced from PubChem (CID 143830852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).