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

C25H27N3O4 — CID 67693207

IUPAC(4aS,11aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESO=[N+]([O-])c1cccc2c3c([nH]c12)C[C@]1(c2cccc(O)c2)CCN(CC2CC2)C[C@@]1(O)C3
InChIInChI=1S/C25H27N3O4/c29-18-4-1-3-17(11-18)24-9-10-27(14-16-7-8-16)15-25(24,30)12-20-19-5-2-6-22(28(31)32)23(19)26-21(20)13-24/h1-6,11,16,26,29-30H,7-10,12-15H2/t24-,25-/m0/s1
InChIKeyHCNFZFDBZUIZCN-DQEYMECFSA-N
MW433.51 g/mol
LogP3.67
Rot. Bonds4

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

(4aS,11aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (PubChem CID 67693207) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is (4aS,11aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.

Molecular Properties

Compound Name(4aS,11aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
PubChem CID67693207
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name(4aS,11aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESO=[N+]([O-])c1cccc2c3c([nH]c12)C[C@]1(c2cccc(O)c2)CCN(CC2CC2)C[C@@]1(O)C3
InChIInChI=1S/C25H27N3O4/c29-18-4-1-3-17(11-18)24-9-10-27(14-16-7-8-16)15-25(24,30)12-20-19-5-2-6-22(28(31)32)23(19)26-21(20)13-24/h1-6,11,16,26,29-30H,7-10,12-15H2/t24-,25-/m0/s1
InChIKeyHCNFZFDBZUIZCN-DQEYMECFSA-N
XLogP3.67
TPSA102.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.67
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'}

Analyze (4aS,11aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,11aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The IUPAC name of (4aS,11aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (CID 67693207) is (4aS,11aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.
What is the SMILES notation for (4aS,11aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The canonical SMILES for (4aS,11aR)-2-(cyclopropylmethyl)-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)C[C@]1(c2cccc(O)c2)CCN(CC2CC2)C[C@@]1(O)C3.
What is the InChIKey of (4aS,11aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The InChIKey is HCNFZFDBZUIZCN-DQEYMECFSA-N. The full InChI is InChI=1S/C25H27N3O4/c29-18-4-1-3-17(11-18)24-9-10-27(14-16-7-8-16)15-25(24,30)12-20-19-5-2-6-22(28(31)32)23(19)26-21(20)13-24/h1-6,11,16,26,29-30H,7-10,12-15H2/t24-,25-/m0/s1.
What are the key properties of (4aS,11aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
(4aS,11aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol has a molecular weight of 433.51 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is sourced from PubChem (CID 67693207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).