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

C25H25N3O4 — CID 57083997

IUPAC1-[(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
SMILESC=CC(=O)N1CC[C@]2(c3cccc(OC)c3)Cc3[nH]c4ccc([N+](=O)[O-])cc4c3CC2C1
InChIInChI=1S/C25H25N3O4/c1-3-24(29)27-10-9-25(16-5-4-6-19(11-16)32-2)14-23-20(12-17(25)15-27)21-13-18(28(30)31)7-8-22(21)26-23/h3-8,11,13,17,26H,1,9-10,12,14-15H2,2H3/t17?,25-/m1/s1
InChIKeyJUXVFTACVYJQGL-DNIBEGIYSA-N
MW431.49 g/mol
LogP4.16
Rot. Bonds4

About 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

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 (PubChem CID 57083997) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID57083997
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name1-[(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
SMILESC=CC(=O)N1CC[C@]2(c3cccc(OC)c3)Cc3[nH]c4ccc([N+](=O)[O-])cc4c3CC2C1
InChIInChI=1S/C25H25N3O4/c1-3-24(29)27-10-9-25(16-5-4-6-19(11-16)32-2)14-23-20(12-17(25)15-27)21-13-18(28(30)31)7-8-22(21)26-23/h3-8,11,13,17,26H,1,9-10,12,14-15H2,2H3/t17?,25-/m1/s1
InChIKeyJUXVFTACVYJQGL-DNIBEGIYSA-N
XLogP4.16
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[(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-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]prop-2-en-1-one
CID 57004212
1-[4a-(3-methoxyphenyl)-9-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]prop-2-en-1-one
CID 19435246
2,2,2-trichloroethyl (4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate
CID 57269386
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
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
1-[(4aS)-7-bromo-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]prop-2-en-1-one
CID 57297442
2,2,2-trichloroethyl 4a-(3-methoxyphenyl)-8-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate
CID 19435094
(4aS)-4a-(3-methoxyphenyl)-2-methyl-8-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 57045310
1-[(4aS)-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]ethanone
CID 57143507
[9-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-cyclopropylmethanone
CID 19435316
1-[4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]butan-1-one
CID 19435136

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CC[C@]2(c3cccc(OC)c3)Cc3[nH]c4ccc([N+](=O)[O-])cc4c3CC2C1.
What is the InChIKey of 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?
The InChIKey is JUXVFTACVYJQGL-DNIBEGIYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-3-24(29)27-10-9-25(16-5-4-6-19(11-16)32-2)14-23-20(12-17(25)15-27)21-13-18(28(30)31)7-8-22(21)26-23/h3-8,11,13,17,26H,1,9-10,12,14-15H2,2H3/t17?,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 431.49 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57083997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).