(3R)-N-[(E)-cyclohexylmethylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

C20H26N4O — CID 171346212

IUPAC(3R)-N-[(E)-cyclohexylmethylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESCC1N[C@@H](C(=O)N/N=C/C2CCCCC2)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C20H26N4O/c1-13-19-16(15-9-5-6-10-17(15)23-19)11-18(22-13)20(25)24-21-12-14-7-3-2-4-8-14/h5-6,9-10,12-14,18,22-23H,2-4,7-8,11H2,1H3,(H,24,25)/b21-12+/t13?,18-/m1/s1
InChIKeyIKYRSJJQVGMIEN-XYEBFHTQSA-N
MW338.45 g/mol
LogP3.43
Rot. Bonds3

About (3R)-N-[(E)-cyclohexylmethylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

(3R)-N-[(E)-cyclohexylmethylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 171346212) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is (3R)-N-[(E)-cyclohexylmethylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(E)-cyclohexylmethylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID171346212
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name(3R)-N-[(E)-cyclohexylmethylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESCC1N[C@@H](C(=O)N/N=C/C2CCCCC2)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C20H26N4O/c1-13-19-16(15-9-5-6-10-17(15)23-19)11-18(22-13)20(25)24-21-12-14-7-3-2-4-8-14/h5-6,9-10,12-14,18,22-23H,2-4,7-8,11H2,1H3,(H,24,25)/b21-12+/t13?,18-/m1/s1
InChIKeyIKYRSJJQVGMIEN-XYEBFHTQSA-N
XLogP3.43
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-[(E)-thiophen-2-ylmethylideneamino]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 167067071
(1R,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbohydrazide
CID 156772304
(1S,3S)-N-[(2,4-dichlorophenyl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 141400029
(1S,3S)-N-[(E)-(6-hydroxynaphthalen-2-yl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 167067067
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468
(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 15674747
methyl (1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 140799629
methyl (1R,3S)-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 11438373
ethyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate chloride
CID 21179161
methyl (1S,3S)-1-cyclopentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 25171551
2-amino-3-methyl-N'-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl)thiazete-4-carbohydrazide
CID 167055305
(1R,3R)-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 670862

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(E)-cyclohexylmethylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of (3R)-N-[(E)-cyclohexylmethylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (CID 171346212) is (3R)-N-[(E)-cyclohexylmethylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for (3R)-N-[(E)-cyclohexylmethylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for (3R)-N-[(E)-cyclohexylmethylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is CC1N[C@@H](C(=O)N/N=C/C2CCCCC2)Cc2c1[nH]c1ccccc21.
What is the InChIKey of (3R)-N-[(E)-cyclohexylmethylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is IKYRSJJQVGMIEN-XYEBFHTQSA-N. The full InChI is InChI=1S/C20H26N4O/c1-13-19-16(15-9-5-6-10-17(15)23-19)11-18(22-13)20(25)24-21-12-14-7-3-2-4-8-14/h5-6,9-10,12-14,18,22-23H,2-4,7-8,11H2,1H3,(H,24,25)/b21-12+/t13?,18-/m1/s1.
What are the key properties of (3R)-N-[(E)-cyclohexylmethylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
(3R)-N-[(E)-cyclohexylmethylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 338.45 g/mol, XLogP of 3.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(E)-cyclohexylmethylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 171346212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).