(3S)-N-[(1S,2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]cyclohexyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

C30H34N6O2 — CID 122203819

IUPAC(3S)-N-[(1S,2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]cyclohexyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1)[C@@H]1Cc2c([nH]c3ccccc23)CN1
InChIInChI=1S/C30H34N6O2/c37-29(25-13-19-17-7-1-3-9-21(17)33-27(19)15-31-25)35-23-11-5-6-12-24(23)36-30(38)26-14-20-18-8-2-4-10-22(18)34-28(20)16-32-26/h1-4,7-10,23-26,31-34H,5-6,11-16H2,(H,35,37)(H,36,38)/t23-,24-,25-,26-/m0/s1
InChIKeyZPXQKBYUWWSINU-CQJMVLFOSA-N
MW510.64 g/mol
LogP2.92
Rot. Bonds4

About (3S)-N-[(1S,2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]cyclohexyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

(3S)-N-[(1S,2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]cyclohexyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 122203819) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is (3S)-N-[(1S,2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]cyclohexyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S,2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]cyclohexyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID122203819
Molecular FormulaC30H34N6O2
Molecular Weight510.64 g/mol
Exact Mass510.27
IUPAC Name(3S)-N-[(1S,2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]cyclohexyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1)[C@@H]1Cc2c([nH]c3ccccc23)CN1
InChIInChI=1S/C30H34N6O2/c37-29(25-13-19-17-7-1-3-9-21(17)33-27(19)15-31-25)35-23-11-5-6-12-24(23)36-30(38)26-14-20-18-8-2-4-10-22(18)34-28(20)16-32-26/h1-4,7-10,23-26,31-34H,5-6,11-16H2,(H,35,37)(H,36,38)/t23-,24-,25-,26-/m0/s1
InChIKeyZPXQKBYUWWSINU-CQJMVLFOSA-N
XLogP2.92
TPSA113.84 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 52.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-N-[(1S,2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]cyclohexyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide with MolForge

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Related Compounds

(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 15573652
N-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 13129434
methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride
CID 156599856
1,3-difluoro-5-methylbenzene;N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 145074670
(2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]butanediamide
CID 67917373
methyl (2S)-4-methyl-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate;hydrochloride
CID 71676818
N-[(1R,2R)-2-hydroxycyclohexyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 107221971
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 142183119
1-chloro-3-methylbenzene;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 145074597
2,3,4,9-tetrahydro-1H-carbazol-2-ylcarbamic acid
CID 20529231
[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]methanol
CID 13375506
N-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)acetamide
CID 20529236

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S,2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]cyclohexyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of (3S)-N-[(1S,2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]cyclohexyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (CID 122203819) is (3S)-N-[(1S,2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]cyclohexyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S,2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]cyclohexyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S,2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]cyclohexyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is O=C(N[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1)[C@@H]1Cc2c([nH]c3ccccc23)CN1.
What is the InChIKey of (3S)-N-[(1S,2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]cyclohexyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is ZPXQKBYUWWSINU-CQJMVLFOSA-N. The full InChI is InChI=1S/C30H34N6O2/c37-29(25-13-19-17-7-1-3-9-21(17)33-27(19)15-31-25)35-23-11-5-6-12-24(23)36-30(38)26-14-20-18-8-2-4-10-22(18)34-28(20)16-32-26/h1-4,7-10,23-26,31-34H,5-6,11-16H2,(H,35,37)(H,36,38)/t23-,24-,25-,26-/m0/s1.
What are the key properties of (3S)-N-[(1S,2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]cyclohexyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
(3S)-N-[(1S,2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]cyclohexyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 510.64 g/mol, XLogP of 2.92, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S,2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]cyclohexyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 122203819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).