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

C29H28N4O — CID 124536090

IUPAC[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(1,3-diphenylpyrazol-4-yl)methanone
SMILESCc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C29H28N4O/c1-20-13-14-26-23(17-20)24-18-31(2)16-15-27(24)33(26)29(34)25-19-32(22-11-7-4-8-12-22)30-28(25)21-9-5-3-6-10-21/h3-14,17,19,24,27H,15-16,18H2,1-2H3/t24-,27-/m1/s1
InChIKeyZLWQGNABQLEYHG-SHQCIBLASA-N
MW448.57 g/mol
LogP5.30
Rot. Bonds3

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

[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(1,3-diphenylpyrazol-4-yl)methanone (PubChem CID 124536090) has the molecular formula C29H28N4O and a molecular weight of 448.57 g/mol. Its IUPAC name is [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(1,3-diphenylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(1,3-diphenylpyrazol-4-yl)methanone
PubChem CID124536090
Molecular FormulaC29H28N4O
Molecular Weight448.57 g/mol
Exact Mass448.23
IUPAC Name[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(1,3-diphenylpyrazol-4-yl)methanone
SMILESCc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C29H28N4O/c1-20-13-14-26-23(17-20)24-18-31(2)16-15-27(24)33(26)29(34)25-19-32(22-11-7-4-8-12-22)30-28(25)21-9-5-3-6-10-21/h3-14,17,19,24,27H,15-16,18H2,1-2H3/t24-,27-/m1/s1
InChIKeyZLWQGNABQLEYHG-SHQCIBLASA-N
XLogP5.30
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(1,3-diphenylpyrazol-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
[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
[(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
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-fluorophenyl)methanone
CID 3248954
[(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
1-[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethanone
CID 101138266
(4aR,9bS)-2,8-dimethyl-N-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 811454
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropan-1-one
CID 3734310
methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate
CID 933122
[1-(difluoromethyl)pyrazol-3-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone
CID 5243876
[(3R)-3-hydroxypyrrolidin-1-yl]-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methanone
CID 111561482

Frequently Asked Questions

What is the IUPAC name of [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(1,3-diphenylpyrazol-4-yl)methanone?
The IUPAC name of [(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) is [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(1,3-diphenylpyrazol-4-yl)methanone.
What is the SMILES notation for [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(1,3-diphenylpyrazol-4-yl)methanone?
The canonical SMILES for [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(1,3-diphenylpyrazol-4-yl)methanone is Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(1,3-diphenylpyrazol-4-yl)methanone?
The InChIKey is ZLWQGNABQLEYHG-SHQCIBLASA-N. The full InChI is InChI=1S/C29H28N4O/c1-20-13-14-26-23(17-20)24-18-31(2)16-15-27(24)33(26)29(34)25-19-32(22-11-7-4-8-12-22)30-28(25)21-9-5-3-6-10-21/h3-14,17,19,24,27H,15-16,18H2,1-2H3/t24-,27-/m1/s1.
What are the key properties of [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(1,3-diphenylpyrazol-4-yl)methanone?
[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(1,3-diphenylpyrazol-4-yl)methanone has a molecular weight of 448.57 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(1,3-diphenylpyrazol-4-yl)methanone is sourced from PubChem (CID 124536090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).