1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone

C23H26N6O — CID 11893925

IUPAC1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone
SMILESCc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)Cn1nnc(-c2ccccc2C)n1
InChIInChI=1S/C23H26N6O/c1-15-8-9-20-18(12-15)19-13-27(3)11-10-21(19)29(20)22(30)14-28-25-23(24-26-28)17-7-5-4-6-16(17)2/h4-9,12,19,21H,10-11,13-14H2,1-3H3/t19-,21+/m1/s1
InChIKeyLYLUJBCWPARIDH-CTNGQTDRSA-N
MW402.50 g/mol
LogP2.79
Rot. Bonds3

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

1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone (PubChem CID 11893925) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone
PubChem CID11893925
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone
SMILESCc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)Cn1nnc(-c2ccccc2C)n1
InChIInChI=1S/C23H26N6O/c1-15-8-9-20-18(12-15)19-13-27(3)11-10-21(19)29(20)22(30)14-28-25-23(24-26-28)17-7-5-4-6-16(17)2/h4-9,12,19,21H,10-11,13-14H2,1-3H3/t19-,21+/m1/s1
InChIKeyLYLUJBCWPARIDH-CTNGQTDRSA-N
XLogP2.79
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone (CID 11893925) is 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone is Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)Cn1nnc(-c2ccccc2C)n1.
What is the InChIKey of 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone?
The InChIKey is LYLUJBCWPARIDH-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H26N6O/c1-15-8-9-20-18(12-15)19-13-27(3)11-10-21(19)29(20)22(30)14-28-25-23(24-26-28)17-7-5-4-6-16(17)2/h4-9,12,19,21H,10-11,13-14H2,1-3H3/t19-,21+/m1/s1.
What are the key properties of 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone?
1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone has a molecular weight of 402.50 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 11893925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).