[(4aS)-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone

C30H30N2O2 — CID 57068387

IUPAC[(4aS)-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
SMILESCOc1cccc([C@]23CCN(C(=O)c4ccccc4)CC2Cc2c([nH]c4cccc(C)c24)C3)c1
InChIInChI=1S/C30H30N2O2/c1-20-8-6-13-26-28(20)25-17-23-19-32(29(33)21-9-4-3-5-10-21)15-14-30(23,18-27(25)31-26)22-11-7-12-24(16-22)34-2/h3-13,16,23,31H,14-15,17-19H2,1-2H3/t23?,30-/m1/s1
InChIKeyAQRRHTNSDKYTGG-JSTCWRMYSA-N
MW450.58 g/mol
LogP5.68
Rot. Bonds3

About [(4aS)-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone

[(4aS)-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone (PubChem CID 57068387) has the molecular formula C30H30N2O2 and a molecular weight of 450.58 g/mol. Its IUPAC name is [(4aS)-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4aS)-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
PubChem CID57068387
Molecular FormulaC30H30N2O2
Molecular Weight450.58 g/mol
Exact Mass450.23
IUPAC Name[(4aS)-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
SMILESCOc1cccc([C@]23CCN(C(=O)c4ccccc4)CC2Cc2c([nH]c4cccc(C)c24)C3)c1
InChIInChI=1S/C30H30N2O2/c1-20-8-6-13-26-28(20)25-17-23-19-32(29(33)21-9-4-3-5-10-21)15-14-30(23,18-27(25)31-26)22-11-7-12-24(16-22)34-2/h3-13,16,23,31H,14-15,17-19H2,1-2H3/t23?,30-/m1/s1
InChIKeyAQRRHTNSDKYTGG-JSTCWRMYSA-N
XLogP5.68
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(4aS)-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone with MolForge

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Related Compounds

[(4aS)-10-bromo-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
CID 56984012
[4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
CID 19435652
1-[4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]prop-2-en-1-one
CID 19435731
(4aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 22846975
[(4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
CID 57144998
[7-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
CID 19435607
1-[(4aS)-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]ethanone
CID 57143507
1-[4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]butan-1-one
CID 19435136
2,2,2-trichloroethyl 10-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate
CID 19435260
[(4aS)-4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone
CID 57287232
1-[(4aS)-4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]prop-2-en-1-one
CID 57280373
1-[(4aS)-4a-(3-methoxyphenyl)-9-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]prop-2-en-1-one
CID 57004212

Frequently Asked Questions

What is the IUPAC name of [(4aS)-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone?
The IUPAC name of [(4aS)-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone (CID 57068387) is [(4aS)-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone.
What is the SMILES notation for [(4aS)-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone?
The canonical SMILES for [(4aS)-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone is COc1cccc([C@]23CCN(C(=O)c4ccccc4)CC2Cc2c([nH]c4cccc(C)c24)C3)c1.
What is the InChIKey of [(4aS)-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone?
The InChIKey is AQRRHTNSDKYTGG-JSTCWRMYSA-N. The full InChI is InChI=1S/C30H30N2O2/c1-20-8-6-13-26-28(20)25-17-23-19-32(29(33)21-9-4-3-5-10-21)15-14-30(23,18-27(25)31-26)22-11-7-12-24(16-22)34-2/h3-13,16,23,31H,14-15,17-19H2,1-2H3/t23?,30-/m1/s1.
What are the key properties of [(4aS)-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone?
[(4aS)-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone has a molecular weight of 450.58 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS)-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone is sourced from PubChem (CID 57068387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).