(4aR,9bR)-2-(1-adamantylmethyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

C30H38N2 — CID 22809238

IUPAC(4aR,9bR)-2-(1-adamantylmethyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc(N2c3ccc(C)cc3[C@@H]3CN(CC45CC6CC(CC(C6)C4)C5)CC[C@H]32)cc1
InChIInChI=1S/C30H38N2/c1-20-3-6-25(7-4-20)32-28-8-5-21(2)11-26(28)27-18-31(10-9-29(27)32)19-30-15-22-12-23(16-30)14-24(13-22)17-30/h3-8,11,22-24,27,29H,9-10,12-19H2,1-2H3/t22?,23?,24?,27-,29+,30?/m0/s1
InChIKeyHTIYSTALQAIJBR-OAUUPEKASA-N
MW426.65 g/mol
LogP6.83
Rot. Bonds3

About (4aR,9bR)-2-(1-adamantylmethyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

(4aR,9bR)-2-(1-adamantylmethyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (PubChem CID 22809238) has the molecular formula C30H38N2 and a molecular weight of 426.65 g/mol. Its IUPAC name is (4aR,9bR)-2-(1-adamantylmethyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aR,9bR)-2-(1-adamantylmethyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
PubChem CID22809238
Molecular FormulaC30H38N2
Molecular Weight426.65 g/mol
Exact Mass426.30
IUPAC Name(4aR,9bR)-2-(1-adamantylmethyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc(N2c3ccc(C)cc3[C@@H]3CN(CC45CC6CC(CC(C6)C4)C5)CC[C@H]32)cc1
InChIInChI=1S/C30H38N2/c1-20-3-6-25(7-4-20)32-28-8-5-21(2)11-26(28)27-18-31(10-9-29(27)32)19-30-15-22-12-23(16-30)14-24(13-22)17-30/h3-8,11,22-24,27,29H,9-10,12-19H2,1-2H3/t22?,23?,24?,27-,29+,30?/m0/s1
InChIKeyHTIYSTALQAIJBR-OAUUPEKASA-N
XLogP6.83
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,9bR)-2-(1-adamantylmethyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,9bR)-2-(1-adamantylmethyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of (4aR,9bR)-2-(1-adamantylmethyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (CID 22809238) is (4aR,9bR)-2-(1-adamantylmethyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for (4aR,9bR)-2-(1-adamantylmethyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for (4aR,9bR)-2-(1-adamantylmethyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is Cc1ccc(N2c3ccc(C)cc3[C@@H]3CN(CC45CC6CC(CC(C6)C4)C5)CC[C@H]32)cc1.
What is the InChIKey of (4aR,9bR)-2-(1-adamantylmethyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The InChIKey is HTIYSTALQAIJBR-OAUUPEKASA-N. The full InChI is InChI=1S/C30H38N2/c1-20-3-6-25(7-4-20)32-28-8-5-21(2)11-26(28)27-18-31(10-9-29(27)32)19-30-15-22-12-23(16-30)14-24(13-22)17-30/h3-8,11,22-24,27,29H,9-10,12-19H2,1-2H3/t22?,23?,24?,27-,29+,30?/m0/s1.
What are the key properties of (4aR,9bR)-2-(1-adamantylmethyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
(4aR,9bR)-2-(1-adamantylmethyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole has a molecular weight of 426.65 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bR)-2-(1-adamantylmethyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 22809238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).