(1S,3S)-N-[(E)-(6-hydroxynaphthalen-2-yl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

C24H22N4O2 — CID 167067067

IUPAC(1S,3S)-N-[(E)-(6-hydroxynaphthalen-2-yl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESC[C@@H]1N[C@H](C(=O)N/N=C/c2ccc3cc(O)ccc3c2)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C24H22N4O2/c1-14-23-20(19-4-2-3-5-21(19)27-23)12-22(26-14)24(30)28-25-13-15-6-7-17-11-18(29)9-8-16(17)10-15/h2-11,13-14,22,26-27,29H,12H2,1H3,(H,28,30)/b25-13+/t14-,22-/m0/s1
InChIKeyMFHAIDAGLJRGIJ-GXKPVHOQSA-N
MW398.47 g/mol
LogP3.75
Rot. Bonds3

About (1S,3S)-N-[(E)-(6-hydroxynaphthalen-2-yl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

(1S,3S)-N-[(E)-(6-hydroxynaphthalen-2-yl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 167067067) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is (1S,3S)-N-[(E)-(6-hydroxynaphthalen-2-yl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name(1S,3S)-N-[(E)-(6-hydroxynaphthalen-2-yl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID167067067
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name(1S,3S)-N-[(E)-(6-hydroxynaphthalen-2-yl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESC[C@@H]1N[C@H](C(=O)N/N=C/c2ccc3cc(O)ccc3c2)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C24H22N4O2/c1-14-23-20(19-4-2-3-5-21(19)27-23)12-22(26-14)24(30)28-25-13-15-6-7-17-11-18(29)9-8-16(17)10-15/h2-11,13-14,22,26-27,29H,12H2,1H3,(H,28,30)/b25-13+/t14-,22-/m0/s1
InChIKeyMFHAIDAGLJRGIJ-GXKPVHOQSA-N
XLogP3.75
TPSA89.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

Analyze (1S,3S)-N-[(E)-(6-hydroxynaphthalen-2-yl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-N-[(E)-thiophen-2-ylmethylideneamino]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 167067071
(1S,3S)-N-[(2,4-dichlorophenyl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 141400029
(3R)-N-[(E)-cyclohexylmethylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 171346212
(1R,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbohydrazide
CID 156772304
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
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
[(6-hydroxynaphthalen-2-yl)methylideneamino]urea
CID 168531736
2-methoxy-4-methylphenol;methyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 143655623
tert-butyl N-[(2S)-3-hydroxy-1-[2-[(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 53376350
1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbaldehyde
CID 174709494
methyl (1S,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 139446554

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-N-[(E)-(6-hydroxynaphthalen-2-yl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of (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) is (1S,3S)-N-[(E)-(6-hydroxynaphthalen-2-yl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for (1S,3S)-N-[(E)-(6-hydroxynaphthalen-2-yl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for (1S,3S)-N-[(E)-(6-hydroxynaphthalen-2-yl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is C[C@@H]1N[C@H](C(=O)N/N=C/c2ccc3cc(O)ccc3c2)Cc2c1[nH]c1ccccc21.
What is the InChIKey of (1S,3S)-N-[(E)-(6-hydroxynaphthalen-2-yl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is MFHAIDAGLJRGIJ-GXKPVHOQSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-14-23-20(19-4-2-3-5-21(19)27-23)12-22(26-14)24(30)28-25-13-15-6-7-17-11-18(29)9-8-16(17)10-15/h2-11,13-14,22,26-27,29H,12H2,1H3,(H,28,30)/b25-13+/t14-,22-/m0/s1.
What are the key properties of (1S,3S)-N-[(E)-(6-hydroxynaphthalen-2-yl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
(1S,3S)-N-[(E)-(6-hydroxynaphthalen-2-yl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 3.75, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-N-[(E)-(6-hydroxynaphthalen-2-yl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 167067067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).