[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone

C30H30N4O2 — CID 6596816

IUPAC[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@@H]32)cc1
InChIInChI=1S/C30H30N4O2/c1-20-9-14-27-24(17-20)25-18-32(2)16-15-28(25)34(27)30(35)26-19-33(22-7-5-4-6-8-22)31-29(26)21-10-12-23(36-3)13-11-21/h4-14,17,19,25,28H,15-16,18H2,1-3H3/t25-,28+/m1/s1
InChIKeyCCVGPSSIPPYTFZ-NAKRPHOHSA-N
MW478.60 g/mol
LogP5.30
Rot. Bonds4

About [(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone

[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone (PubChem CID 6596816) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is [(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
PubChem CID6596816
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC Name[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@@H]32)cc1
InChIInChI=1S/C30H30N4O2/c1-20-9-14-27-24(17-20)25-18-32(2)16-15-28(25)34(27)30(35)26-19-33(22-7-5-4-6-8-22)31-29(26)21-10-12-23(36-3)13-11-21/h4-14,17,19,25,28H,15-16,18H2,1-3H3/t25-,28+/m1/s1
InChIKeyCCVGPSSIPPYTFZ-NAKRPHOHSA-N
XLogP5.30
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone with MolForge

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Related Compounds

[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(1,3-diphenylpyrazol-4-yl)methanone
CID 2316359
[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(1,3-diphenylpyrazol-4-yl)methanone
CID 124536090
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone
CID 4603388
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-methoxy-4-methylphenyl)methanone
CID 171735375
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-phenazin-1-ylmethanone
CID 4232185
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200826
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119540012
(4-cyclopentylpiperazin-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 55584927
[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-pyridin-4-ylmethanone
CID 11914132
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone
CID 546999
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride
CID 120657857
(4-ethylpiperazin-4-ium-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 2333598

Frequently Asked Questions

What is the IUPAC name of [(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone?
The IUPAC name of [(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone (CID 6596816) is [(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone.
What is the SMILES notation for [(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone?
The canonical SMILES for [(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@@H]32)cc1.
What is the InChIKey of [(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone?
The InChIKey is CCVGPSSIPPYTFZ-NAKRPHOHSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-20-9-14-27-24(17-20)25-18-32(2)16-15-28(25)34(27)30(35)26-19-33(22-7-5-4-6-8-22)31-29(26)21-10-12-23(36-3)13-11-21/h4-14,17,19,25,28H,15-16,18H2,1-3H3/t25-,28+/m1/s1.
What are the key properties of [(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone?
[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone has a molecular weight of 478.60 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone is sourced from PubChem (CID 6596816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).