[(4aS)-4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone

C26H27N3O4 — CID 57287232

IUPAC[(4aS)-4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone
SMILESCOc1cccc([C@]23CCN(C(=O)C4CC4)CC2Cc2c([nH]c4cccc([N+](=O)[O-])c24)C3)c1
InChIInChI=1S/C26H27N3O4/c1-33-19-5-2-4-17(12-19)26-10-11-28(25(30)16-8-9-16)15-18(26)13-20-22(14-26)27-21-6-3-7-23(24(20)21)29(31)32/h2-7,12,16,18,27H,8-11,13-15H2,1H3/t18?,26-/m1/s1
InChIKeyLIZHOWQCXROSMF-WQGFSJIWSA-N
MW445.52 g/mol
LogP4.38
Rot. Bonds4

About [(4aS)-4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone

[(4aS)-4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone (PubChem CID 57287232) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is [(4aS)-4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(4aS)-4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone
PubChem CID57287232
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name[(4aS)-4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone
SMILESCOc1cccc([C@]23CCN(C(=O)C4CC4)CC2Cc2c([nH]c4cccc([N+](=O)[O-])c24)C3)c1
InChIInChI=1S/C26H27N3O4/c1-33-19-5-2-4-17(12-19)26-10-11-28(25(30)16-8-9-16)15-18(26)13-20-22(14-26)27-21-6-3-7-23(24(20)21)29(31)32/h2-7,12,16,18,27H,8-11,13-15H2,1H3/t18?,26-/m1/s1
InChIKeyLIZHOWQCXROSMF-WQGFSJIWSA-N
XLogP4.38
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4aS)-4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone with MolForge

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Related Compounds

[4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
CID 19435652
1-[(4aS)-4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]prop-2-en-1-one
CID 57280373
[9-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone
CID 19435316
[(4aS)-8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone
CID 57211394
[(4aS)-7-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone
CID 57248850
[(4aS)-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
CID 57068387
1-[4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]prop-2-en-1-one
CID 19435731
[(4aS)-10-bromo-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
CID 56984012
1-[(4aS)-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]ethanone
CID 57143507
[(4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
CID 57144998
1-[(4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]prop-2-en-1-one
CID 57083997
2,2,2-trichloroethyl 10-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate
CID 19435260

Frequently Asked Questions

What is the IUPAC name of [(4aS)-4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone?
The IUPAC name of [(4aS)-4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone (CID 57287232) is [(4aS)-4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone.
What is the SMILES notation for [(4aS)-4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone?
The canonical SMILES for [(4aS)-4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone is COc1cccc([C@]23CCN(C(=O)C4CC4)CC2Cc2c([nH]c4cccc([N+](=O)[O-])c24)C3)c1.
What is the InChIKey of [(4aS)-4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone?
The InChIKey is LIZHOWQCXROSMF-WQGFSJIWSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-33-19-5-2-4-17(12-19)26-10-11-28(25(30)16-8-9-16)15-18(26)13-20-22(14-26)27-21-6-3-7-23(24(20)21)29(31)32/h2-7,12,16,18,27H,8-11,13-15H2,1H3/t18?,26-/m1/s1.
What are the key properties of [(4aS)-4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone?
[(4aS)-4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone has a molecular weight of 445.52 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS)-4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 57287232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).