1-benzyl-N-(2-methyl-3-pyridinyl)-13-oxotricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide

C29H30N2O2 — CID 77138767

IUPAC1-benzyl-N-(2-methyl-3-pyridinyl)-13-oxotricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)CCCC1CC(=O)CCC21Cc1ccccc1
InChIInChI=1S/C29H30N2O2/c1-20-27(11-6-16-30-20)31-28(33)23-12-13-26-22(17-23)9-5-10-24-18-25(32)14-15-29(24,26)19-21-7-3-2-4-8-21/h2-4,6-8,11-13,16-17,24H,5,9-10,14-15,18-19H2,1H3,(H,31,33)
InChIKeyDEHHLPUSUKUUKZ-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.83
Rot. Bonds4

About 1-benzyl-N-(2-methyl-3-pyridinyl)-13-oxotricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide

1-benzyl-N-(2-methyl-3-pyridinyl)-13-oxotricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide (PubChem CID 77138767) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-benzyl-N-(2-methyl-3-pyridinyl)-13-oxotricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(2-methyl-3-pyridinyl)-13-oxotricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
PubChem CID77138767
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name1-benzyl-N-(2-methyl-3-pyridinyl)-13-oxotricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)CCCC1CC(=O)CCC21Cc1ccccc1
InChIInChI=1S/C29H30N2O2/c1-20-27(11-6-16-30-20)31-28(33)23-12-13-26-22(17-23)9-5-10-24-18-25(32)14-15-29(24,26)19-21-7-3-2-4-8-21/h2-4,6-8,11-13,16-17,24H,5,9-10,14-15,18-19H2,1H3,(H,31,33)
InChIKeyDEHHLPUSUKUUKZ-UHFFFAOYSA-N
XLogP5.83
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(2-methyl-3-pyridinyl)-13-oxotricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
The IUPAC name of 1-benzyl-N-(2-methyl-3-pyridinyl)-13-oxotricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide (CID 77138767) is 1-benzyl-N-(2-methyl-3-pyridinyl)-13-oxotricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide.
What is the SMILES notation for 1-benzyl-N-(2-methyl-3-pyridinyl)-13-oxotricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
The canonical SMILES for 1-benzyl-N-(2-methyl-3-pyridinyl)-13-oxotricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide is Cc1ncccc1NC(=O)c1ccc2c(c1)CCCC1CC(=O)CCC21Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-(2-methyl-3-pyridinyl)-13-oxotricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
The InChIKey is DEHHLPUSUKUUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2/c1-20-27(11-6-16-30-20)31-28(33)23-12-13-26-22(17-23)9-5-10-24-18-25(32)14-15-29(24,26)19-21-7-3-2-4-8-21/h2-4,6-8,11-13,16-17,24H,5,9-10,14-15,18-19H2,1H3,(H,31,33).
What are the key properties of 1-benzyl-N-(2-methyl-3-pyridinyl)-13-oxotricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
1-benzyl-N-(2-methyl-3-pyridinyl)-13-oxotricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide has a molecular weight of 438.57 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(2-methyl-3-pyridinyl)-13-oxotricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide is sourced from PubChem (CID 77138767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).