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

C26H28N2O2 — CID 57004212

IUPAC1-[(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
SMILESC=CC(=O)N1CC[C@]2(c3cccc(OC)c3)Cc3[nH]c4ccc(C)cc4c3CC2C1
InChIInChI=1S/C26H28N2O2/c1-4-25(29)28-11-10-26(18-6-5-7-20(13-18)30-3)15-24-22(14-19(26)16-28)21-12-17(2)8-9-23(21)27-24/h4-9,12-13,19,27H,1,10-11,14-16H2,2-3H3/t19?,26-/m1/s1
InChIKeyBHSSUWFCNIQFEQ-COTLDPOVSA-N
MW400.52 g/mol
LogP4.56
Rot. Bonds3

About 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

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 (PubChem CID 57004212) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID57004212
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name1-[(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
SMILESC=CC(=O)N1CC[C@]2(c3cccc(OC)c3)Cc3[nH]c4ccc(C)cc4c3CC2C1
InChIInChI=1S/C26H28N2O2/c1-4-25(29)28-11-10-26(18-6-5-7-20(13-18)30-3)15-24-22(14-19(26)16-28)21-12-17(2)8-9-23(21)27-24/h4-9,12-13,19,27H,1,10-11,14-16H2,2-3H3/t19?,26-/m1/s1
InChIKeyBHSSUWFCNIQFEQ-COTLDPOVSA-N
XLogP4.56
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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)-4a-(3-methoxyphenyl)-9-methyl-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 57217591
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
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-[(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
[(4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
CID 57144998
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
(4aS)-9-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 54225995

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CC[C@]2(c3cccc(OC)c3)Cc3[nH]c4ccc(C)cc4c3CC2C1.
What is the InChIKey of 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?
The InChIKey is BHSSUWFCNIQFEQ-COTLDPOVSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-4-25(29)28-11-10-26(18-6-5-7-20(13-18)30-3)15-24-22(14-19(26)16-28)21-12-17(2)8-9-23(21)27-24/h4-9,12-13,19,27H,1,10-11,14-16H2,2-3H3/t19?,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 400.52 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57004212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).