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

C24H25N3O4 — CID 67693366

IUPAC(4aS,11aR)-4a-(3-hydroxyphenyl)-10-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)Cc3[nH]c4cccc([N+](=O)[O-])c4c3C[C@]2(O)C1
InChIInChI=1S/C24H25N3O4/c1-2-10-26-11-9-23(16-5-3-6-17(28)12-16)14-20-18(13-24(23,29)15-26)22-19(25-20)7-4-8-21(22)27(30)31/h2-8,12,25,28-29H,1,9-11,13-15H2/t23-,24-/m0/s1
InChIKeyOOWNFTWZTCIJNW-ZEQRLZLVSA-N
MW419.48 g/mol
LogP3.44
Rot. Bonds4

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

(4aS,11aR)-4a-(3-hydroxyphenyl)-10-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (PubChem CID 67693366) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is (4aS,11aR)-4a-(3-hydroxyphenyl)-10-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.

Molecular Properties

Compound Name(4aS,11aR)-4a-(3-hydroxyphenyl)-10-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
PubChem CID67693366
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name(4aS,11aR)-4a-(3-hydroxyphenyl)-10-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)Cc3[nH]c4cccc([N+](=O)[O-])c4c3C[C@]2(O)C1
InChIInChI=1S/C24H25N3O4/c1-2-10-26-11-9-23(16-5-3-6-17(28)12-16)14-20-18(13-24(23,29)15-26)22-19(25-20)7-4-8-21(22)27(30)31/h2-8,12,25,28-29H,1,9-11,13-15H2/t23-,24-/m0/s1
InChIKeyOOWNFTWZTCIJNW-ZEQRLZLVSA-N
XLogP3.44
TPSA102.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

9-bromo-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435322
8-fluoro-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435326
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-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67693207
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
4a-(3-methoxyphenyl)-9-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435442
(4aS,11aR)-2-benzyl-10-chloro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692843
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)-4a-(3-hydroxyphenyl)-2-methyl-9-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67693121
(4aS,11aR)-4a-(3-hydroxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692930
9-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435695

Frequently Asked Questions

What is the IUPAC name of (4aS,11aR)-4a-(3-hydroxyphenyl)-10-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The IUPAC name of (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) is (4aS,11aR)-4a-(3-hydroxyphenyl)-10-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.
What is the SMILES notation for (4aS,11aR)-4a-(3-hydroxyphenyl)-10-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The canonical SMILES for (4aS,11aR)-4a-(3-hydroxyphenyl)-10-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is C=CCN1CC[C@@]2(c3cccc(O)c3)Cc3[nH]c4cccc([N+](=O)[O-])c4c3C[C@]2(O)C1.
What is the InChIKey of (4aS,11aR)-4a-(3-hydroxyphenyl)-10-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The InChIKey is OOWNFTWZTCIJNW-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-2-10-26-11-9-23(16-5-3-6-17(28)12-16)14-20-18(13-24(23,29)15-26)22-19(25-20)7-4-8-21(22)27(30)31/h2-8,12,25,28-29H,1,9-11,13-15H2/t23-,24-/m0/s1.
What are the key properties of (4aS,11aR)-4a-(3-hydroxyphenyl)-10-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
(4aS,11aR)-4a-(3-hydroxyphenyl)-10-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol has a molecular weight of 419.48 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11aR)-4a-(3-hydroxyphenyl)-10-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is sourced from PubChem (CID 67693366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).