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

C28H27ClN2O2 — CID 67692843

IUPAC(4aS,11aR)-2-benzyl-10-chloro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESOc1cccc([C@@]23CCN(Cc4ccccc4)C[C@@]2(O)Cc2c([nH]c4cccc(Cl)c24)C3)c1
InChIInChI=1S/C28H27ClN2O2/c29-23-10-5-11-24-26(23)22-15-28(33)18-31(17-19-6-2-1-3-7-19)13-12-27(28,16-25(22)30-24)20-8-4-9-21(32)14-20/h1-11,14,30,32-33H,12-13,15-18H2/t27-,28-/m0/s1
InChIKeyPSXIYEROFBPCAA-NSOVKSMOSA-N
MW458.99 g/mol
LogP5.20
Rot. Bonds3

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

(4aS,11aR)-2-benzyl-10-chloro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (PubChem CID 67692843) has the molecular formula C28H27ClN2O2 and a molecular weight of 458.99 g/mol. Its IUPAC name is (4aS,11aR)-2-benzyl-10-chloro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.

Molecular Properties

Compound Name(4aS,11aR)-2-benzyl-10-chloro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
PubChem CID67692843
Molecular FormulaC28H27ClN2O2
Molecular Weight458.99 g/mol
Exact Mass458.18
IUPAC Name(4aS,11aR)-2-benzyl-10-chloro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESOc1cccc([C@@]23CCN(Cc4ccccc4)C[C@@]2(O)Cc2c([nH]c4cccc(Cl)c24)C3)c1
InChIInChI=1S/C28H27ClN2O2/c29-23-10-5-11-24-26(23)22-15-28(33)18-31(17-19-6-2-1-3-7-19)13-12-27(28,16-25(22)30-24)20-8-4-9-21(32)14-20/h1-11,14,30,32-33H,12-13,15-18H2/t27-,28-/m0/s1
InChIKeyPSXIYEROFBPCAA-NSOVKSMOSA-N
XLogP5.20
TPSA59.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435236
2-benzyl-4a-(3-hydroxyphenyl)-8-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435496
(4aS,11aR)-4a-(3-hydroxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692930
(4aS,11aR)-9-chloro-4a-(3-hydroxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692791
(4aS,11aR)-2-benzyl-10-fluoro-4a-(3-methoxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692438
(4aS,11aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692994
2-benzyl-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435698
(4aS,11aR)-2-benzyl-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692651
(4aS,11aR)-2-benzyl-4a-(3-hydroxyphenyl)-6-methyl-3,4,5,11-tetrahydro-1H-pyrido[4,3-b]carbazol-11a-ol
CID 67693005
(4aS,11aR)-4a-(3-hydroxyphenyl)-10-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67693366
4a-(3-hydroxyphenyl)-9-nitro-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435196
9-bromo-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435322

Frequently Asked Questions

What is the IUPAC name of (4aS,11aR)-2-benzyl-10-chloro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The IUPAC name of (4aS,11aR)-2-benzyl-10-chloro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (CID 67692843) is (4aS,11aR)-2-benzyl-10-chloro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.
What is the SMILES notation for (4aS,11aR)-2-benzyl-10-chloro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The canonical SMILES for (4aS,11aR)-2-benzyl-10-chloro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is Oc1cccc([C@@]23CCN(Cc4ccccc4)C[C@@]2(O)Cc2c([nH]c4cccc(Cl)c24)C3)c1.
What is the InChIKey of (4aS,11aR)-2-benzyl-10-chloro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The InChIKey is PSXIYEROFBPCAA-NSOVKSMOSA-N. The full InChI is InChI=1S/C28H27ClN2O2/c29-23-10-5-11-24-26(23)22-15-28(33)18-31(17-19-6-2-1-3-7-19)13-12-27(28,16-25(22)30-24)20-8-4-9-21(32)14-20/h1-11,14,30,32-33H,12-13,15-18H2/t27-,28-/m0/s1.
What are the key properties of (4aS,11aR)-2-benzyl-10-chloro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
(4aS,11aR)-2-benzyl-10-chloro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol has a molecular weight of 458.99 g/mol, XLogP of 5.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11aR)-2-benzyl-10-chloro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is sourced from PubChem (CID 67692843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).