(4aS,11aR)-2-benzyl-4a-(3-hydroxyphenyl)-6-methyl-3,4,5,11-tetrahydro-1H-pyrido[4,3-b]carbazol-11a-ol

C29H30N2O2 — CID 67693005

IUPAC(4aS,11aR)-2-benzyl-4a-(3-hydroxyphenyl)-6-methyl-3,4,5,11-tetrahydro-1H-pyrido[4,3-b]carbazol-11a-ol
SMILESCn1c2c(c3ccccc31)C[C@]1(O)CN(Cc3ccccc3)CC[C@@]1(c1cccc(O)c1)C2
InChIInChI=1S/C29H30N2O2/c1-30-26-13-6-5-12-24(26)25-17-29(33)20-31(19-21-8-3-2-4-9-21)15-14-28(29,18-27(25)30)22-10-7-11-23(32)16-22/h2-13,16,32-33H,14-15,17-20H2,1H3/t28-,29-/m0/s1
InChIKeyAVRIYQOOTFOTJG-VMPREFPWSA-N
MW438.57 g/mol
LogP4.56
Rot. Bonds3

About (4aS,11aR)-2-benzyl-4a-(3-hydroxyphenyl)-6-methyl-3,4,5,11-tetrahydro-1H-pyrido[4,3-b]carbazol-11a-ol

(4aS,11aR)-2-benzyl-4a-(3-hydroxyphenyl)-6-methyl-3,4,5,11-tetrahydro-1H-pyrido[4,3-b]carbazol-11a-ol (PubChem CID 67693005) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is (4aS,11aR)-2-benzyl-4a-(3-hydroxyphenyl)-6-methyl-3,4,5,11-tetrahydro-1H-pyrido[4,3-b]carbazol-11a-ol.

Molecular Properties

Compound Name(4aS,11aR)-2-benzyl-4a-(3-hydroxyphenyl)-6-methyl-3,4,5,11-tetrahydro-1H-pyrido[4,3-b]carbazol-11a-ol
PubChem CID67693005
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name(4aS,11aR)-2-benzyl-4a-(3-hydroxyphenyl)-6-methyl-3,4,5,11-tetrahydro-1H-pyrido[4,3-b]carbazol-11a-ol
SMILESCn1c2c(c3ccccc31)C[C@]1(O)CN(Cc3ccccc3)CC[C@@]1(c1cccc(O)c1)C2
InChIInChI=1S/C29H30N2O2/c1-30-26-13-6-5-12-24(26)25-17-29(33)20-31(19-21-8-3-2-4-9-21)15-14-28(29,18-27(25)30)22-10-7-11-23(32)16-22/h2-13,16,32-33H,14-15,17-20H2,1H3/t28-,29-/m0/s1
InChIKeyAVRIYQOOTFOTJG-VMPREFPWSA-N
XLogP4.56
TPSA48.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-4a-(3-hydroxyphenyl)-8-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435496
2-benzyl-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435236
(4aS,11aR)-2-benzyl-10-chloro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692843
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)-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
2-benzyl-7-fluoro-4a-(3-methoxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435341
3-[(3R)-1-benzyl-3-ethylazepan-3-yl]phenol
CID 141358360
4a-(3-hydroxyphenyl)-9-nitro-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435196
(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

Frequently Asked Questions

What is the IUPAC name of (4aS,11aR)-2-benzyl-4a-(3-hydroxyphenyl)-6-methyl-3,4,5,11-tetrahydro-1H-pyrido[4,3-b]carbazol-11a-ol?
The IUPAC name of (4aS,11aR)-2-benzyl-4a-(3-hydroxyphenyl)-6-methyl-3,4,5,11-tetrahydro-1H-pyrido[4,3-b]carbazol-11a-ol (CID 67693005) is (4aS,11aR)-2-benzyl-4a-(3-hydroxyphenyl)-6-methyl-3,4,5,11-tetrahydro-1H-pyrido[4,3-b]carbazol-11a-ol.
What is the SMILES notation for (4aS,11aR)-2-benzyl-4a-(3-hydroxyphenyl)-6-methyl-3,4,5,11-tetrahydro-1H-pyrido[4,3-b]carbazol-11a-ol?
The canonical SMILES for (4aS,11aR)-2-benzyl-4a-(3-hydroxyphenyl)-6-methyl-3,4,5,11-tetrahydro-1H-pyrido[4,3-b]carbazol-11a-ol is Cn1c2c(c3ccccc31)C[C@]1(O)CN(Cc3ccccc3)CC[C@@]1(c1cccc(O)c1)C2.
What is the InChIKey of (4aS,11aR)-2-benzyl-4a-(3-hydroxyphenyl)-6-methyl-3,4,5,11-tetrahydro-1H-pyrido[4,3-b]carbazol-11a-ol?
The InChIKey is AVRIYQOOTFOTJG-VMPREFPWSA-N. The full InChI is InChI=1S/C29H30N2O2/c1-30-26-13-6-5-12-24(26)25-17-29(33)20-31(19-21-8-3-2-4-9-21)15-14-28(29,18-27(25)30)22-10-7-11-23(32)16-22/h2-13,16,32-33H,14-15,17-20H2,1H3/t28-,29-/m0/s1.
What are the key properties of (4aS,11aR)-2-benzyl-4a-(3-hydroxyphenyl)-6-methyl-3,4,5,11-tetrahydro-1H-pyrido[4,3-b]carbazol-11a-ol?
(4aS,11aR)-2-benzyl-4a-(3-hydroxyphenyl)-6-methyl-3,4,5,11-tetrahydro-1H-pyrido[4,3-b]carbazol-11a-ol has a molecular weight of 438.57 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11aR)-2-benzyl-4a-(3-hydroxyphenyl)-6-methyl-3,4,5,11-tetrahydro-1H-pyrido[4,3-b]carbazol-11a-ol is sourced from PubChem (CID 67693005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).