2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-9-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

C27H32N2O2 — CID 19435582

IUPAC2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-9-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESCOc1cccc(C23CCN(CC4CC4)CC2(O)Cc2c([nH]c4ccc(C)cc24)C3)c1
InChIInChI=1S/C27H32N2O2/c1-18-6-9-24-22(12-18)23-14-27(30)17-29(16-19-7-8-19)11-10-26(27,15-25(23)28-24)20-4-3-5-21(13-20)31-2/h3-6,9,12-13,19,28,30H,7-8,10-11,14-17H2,1-2H3
InChIKeyZYBOANVCFNZRJM-UHFFFAOYSA-N
MW416.57 g/mol
LogP4.37
Rot. Bonds4

About 2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-9-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-9-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (PubChem CID 19435582) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-9-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-9-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
PubChem CID19435582
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-9-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESCOc1cccc(C23CCN(CC4CC4)CC2(O)Cc2c([nH]c4ccc(C)cc24)C3)c1
InChIInChI=1S/C27H32N2O2/c1-18-6-9-24-22(12-18)23-14-27(30)17-29(16-19-7-8-19)11-10-26(27,15-25(23)28-24)20-4-3-5-21(13-20)31-2/h3-6,9,12-13,19,28,30H,7-8,10-11,14-17H2,1-2H3
InChIKeyZYBOANVCFNZRJM-UHFFFAOYSA-N
XLogP4.37
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-9-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The IUPAC name of 2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-9-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (CID 19435582) is 2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-9-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.
What is the SMILES notation for 2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-9-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The canonical SMILES for 2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-9-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is COc1cccc(C23CCN(CC4CC4)CC2(O)Cc2c([nH]c4ccc(C)cc24)C3)c1.
What is the InChIKey of 2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-9-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The InChIKey is ZYBOANVCFNZRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-18-6-9-24-22(12-18)23-14-27(30)17-29(16-19-7-8-19)11-10-26(27,15-25(23)28-24)20-4-3-5-21(13-20)31-2/h3-6,9,12-13,19,28,30H,7-8,10-11,14-17H2,1-2H3.
What are the key properties of 2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-9-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-9-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol has a molecular weight of 416.57 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-9-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is sourced from PubChem (CID 19435582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).