2-benzyl-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

C28H27N3O4 — CID 19435698

IUPAC2-benzyl-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESO=[N+]([O-])c1cccc2c3c([nH]c12)CC1(c2cccc(O)c2)CCN(Cc2ccccc2)CC1(O)C3
InChIInChI=1S/C28H27N3O4/c32-21-9-4-8-20(14-21)27-12-13-30(17-19-6-2-1-3-7-19)18-28(27,33)15-23-22-10-5-11-25(31(34)35)26(22)29-24(23)16-27/h1-11,14,29,32-33H,12-13,15-18H2
InChIKeyWWNYXJHSHRCSFD-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.46
Rot. Bonds4

About 2-benzyl-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

2-benzyl-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (PubChem CID 19435698) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-benzyl-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.

Molecular Properties

Compound Name2-benzyl-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
PubChem CID19435698
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name2-benzyl-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESO=[N+]([O-])c1cccc2c3c([nH]c12)CC1(c2cccc(O)c2)CCN(Cc2ccccc2)CC1(O)C3
InChIInChI=1S/C28H27N3O4/c32-21-9-4-8-20(14-21)27-12-13-30(17-19-6-2-1-3-7-19)18-28(27,33)15-23-22-10-5-11-25(31(34)35)26(22)29-24(23)16-27/h1-11,14,29,32-33H,12-13,15-18H2
InChIKeyWWNYXJHSHRCSFD-UHFFFAOYSA-N
XLogP4.46
TPSA102.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67693207
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
4a-(3-hydroxyphenyl)-9-nitro-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435196
4a-(3-methoxyphenyl)-7-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435478
(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)-4a-(3-hydroxyphenyl)-10-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67693366
(4aS,11aR)-4a-(3-hydroxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692930
2-benzyl-7-fluoro-4a-(3-methoxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435341
(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-4a-(3-hydroxyphenyl)-6-methyl-3,4,5,11-tetrahydro-1H-pyrido[4,3-b]carbazol-11a-ol
CID 67693005

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The IUPAC name of 2-benzyl-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (CID 19435698) is 2-benzyl-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.
What is the SMILES notation for 2-benzyl-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The canonical SMILES for 2-benzyl-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is O=[N+]([O-])c1cccc2c3c([nH]c12)CC1(c2cccc(O)c2)CCN(Cc2ccccc2)CC1(O)C3.
What is the InChIKey of 2-benzyl-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The InChIKey is WWNYXJHSHRCSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c32-21-9-4-8-20(14-21)27-12-13-30(17-19-6-2-1-3-7-19)18-28(27,33)15-23-22-10-5-11-25(31(34)35)26(22)29-24(23)16-27/h1-11,14,29,32-33H,12-13,15-18H2.
What are the key properties of 2-benzyl-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
2-benzyl-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol has a molecular weight of 469.54 g/mol, XLogP of 4.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is sourced from PubChem (CID 19435698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).