(4aS,11aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

C30H32N2O2 — CID 67692994

IUPAC(4aS,11aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESCOc1cccc([C@@]23CCN(Cc4ccccc4)C[C@@]2(O)Cc2c([nH]c4cccc(C)c24)C3)c1
InChIInChI=1S/C30H32N2O2/c1-21-8-6-13-26-28(21)25-17-30(33)20-32(19-22-9-4-3-5-10-22)15-14-29(30,18-27(25)31-26)23-11-7-12-24(16-23)34-2/h3-13,16,31,33H,14-15,17-20H2,1-2H3/t29-,30-/m0/s1
InChIKeyPZXDYKRMXLGJQP-KYJUHHDHSA-N
MW452.60 g/mol
LogP5.16
Rot. Bonds4

About (4aS,11aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

(4aS,11aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (PubChem CID 67692994) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is (4aS,11aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.

Molecular Properties

Compound Name(4aS,11aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
PubChem CID67692994
Molecular FormulaC30H32N2O2
Molecular Weight452.60 g/mol
Exact Mass452.25
IUPAC Name(4aS,11aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESCOc1cccc([C@@]23CCN(Cc4ccccc4)C[C@@]2(O)Cc2c([nH]c4cccc(C)c24)C3)c1
InChIInChI=1S/C30H32N2O2/c1-21-8-6-13-26-28(21)25-17-30(33)20-32(19-22-9-4-3-5-10-22)15-14-29(30,18-27(25)31-26)23-11-7-12-24(16-23)34-2/h3-13,16,31,33H,14-15,17-20H2,1-2H3/t29-,30-/m0/s1
InChIKeyPZXDYKRMXLGJQP-KYJUHHDHSA-N
XLogP5.16
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,11aR)-2-benzyl-10-fluoro-4a-(3-methoxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692438
2-benzyl-7-fluoro-4a-(3-methoxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435341
(4aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 22846975
(4aS,11aR)-2-benzyl-10-chloro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692843
(4aS,11aR)-8-chloro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67693482
9-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435451
(4aR,8aS)-2-benzyl-8a-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one
CID 67693160
2-benzyl-4a-(3-hydroxyphenyl)-8-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435496
2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-9-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435582
2-benzyl-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435236
9-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435695
8a-hydroxy-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-3,4,5,8-tetrahydro-1H-isoquinoline-6,7-dione
CID 19435415

Frequently Asked Questions

What is the IUPAC name of (4aS,11aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The IUPAC name of (4aS,11aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (CID 67692994) is (4aS,11aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.
What is the SMILES notation for (4aS,11aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The canonical SMILES for (4aS,11aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is COc1cccc([C@@]23CCN(Cc4ccccc4)C[C@@]2(O)Cc2c([nH]c4cccc(C)c24)C3)c1.
What is the InChIKey of (4aS,11aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The InChIKey is PZXDYKRMXLGJQP-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H32N2O2/c1-21-8-6-13-26-28(21)25-17-30(33)20-32(19-22-9-4-3-5-10-22)15-14-29(30,18-27(25)31-26)23-11-7-12-24(16-23)34-2/h3-13,16,31,33H,14-15,17-20H2,1-2H3/t29-,30-/m0/s1.
What are the key properties of (4aS,11aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
(4aS,11aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol has a molecular weight of 452.60 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is sourced from PubChem (CID 67692994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).