(4aS,9bS)-N-(2-methoxyphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide

C21H25N3O2 — CID 6599387

IUPAC(4aS,9bS)-N-(2-methoxyphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
SMILESCOc1ccccc1NC(=O)N1c2ccc(C)cc2[C@H]2CN(C)CC[C@@H]21
InChIInChI=1S/C21H25N3O2/c1-14-8-9-18-15(12-14)16-13-23(2)11-10-19(16)24(18)21(25)22-17-6-4-5-7-20(17)26-3/h4-9,12,16,19H,10-11,13H2,1-3H3,(H,22,25)/t16-,19+/m1/s1
InChIKeyPWGMBDRLVPODKF-APWZRJJASA-N
MW351.45 g/mol
LogP3.84
Rot. Bonds2

About (4aS,9bS)-N-(2-methoxyphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide

(4aS,9bS)-N-(2-methoxyphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide (PubChem CID 6599387) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (4aS,9bS)-N-(2-methoxyphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide.

Molecular Properties

Compound Name(4aS,9bS)-N-(2-methoxyphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
PubChem CID6599387
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(4aS,9bS)-N-(2-methoxyphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
SMILESCOc1ccccc1NC(=O)N1c2ccc(C)cc2[C@H]2CN(C)CC[C@@H]21
InChIInChI=1S/C21H25N3O2/c1-14-8-9-18-15(12-14)16-13-23(2)11-10-19(16)24(18)21(25)22-17-6-4-5-7-20(17)26-3/h4-9,12,16,19H,10-11,13H2,1-3H3,(H,22,25)/t16-,19+/m1/s1
InChIKeyPWGMBDRLVPODKF-APWZRJJASA-N
XLogP3.84
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,9bS)-2,8-dimethyl-N-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 811454
2,8-dimethyl-N-[2-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 60609523
methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate
CID 933122
(4aR,9bS)-2,8-dimethyl-N-(3-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 95287990
N-(4-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 5004889
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-methoxy-4-methylphenyl)methanone
CID 171735375
[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1114061
(4aR,9bS)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 7860450
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-phenylmethanone
CID 3428256
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropan-1-one
CID 3734310
[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-phenylmethoxyphenyl)methanone
CID 11903766
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-fluorophenyl)methanone
CID 3248954

Frequently Asked Questions

What is the IUPAC name of (4aS,9bS)-N-(2-methoxyphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide?
The IUPAC name of (4aS,9bS)-N-(2-methoxyphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide (CID 6599387) is (4aS,9bS)-N-(2-methoxyphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide.
What is the SMILES notation for (4aS,9bS)-N-(2-methoxyphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide?
The canonical SMILES for (4aS,9bS)-N-(2-methoxyphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide is COc1ccccc1NC(=O)N1c2ccc(C)cc2[C@H]2CN(C)CC[C@@H]21.
What is the InChIKey of (4aS,9bS)-N-(2-methoxyphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide?
The InChIKey is PWGMBDRLVPODKF-APWZRJJASA-N. The full InChI is InChI=1S/C21H25N3O2/c1-14-8-9-18-15(12-14)16-13-23(2)11-10-19(16)24(18)21(25)22-17-6-4-5-7-20(17)26-3/h4-9,12,16,19H,10-11,13H2,1-3H3,(H,22,25)/t16-,19+/m1/s1.
What are the key properties of (4aS,9bS)-N-(2-methoxyphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide?
(4aS,9bS)-N-(2-methoxyphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bS)-N-(2-methoxyphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide is sourced from PubChem (CID 6599387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).