1-[3-[[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide

C28H28N4O4 — CID 146124969

IUPAC1-[3-[[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2ncccc2CNC(=O)c2ccc3c(c2)CC(c2ccccc2)OC3=O)CC1
InChIInChI=1S/C28H28N4O4/c29-25(33)19-10-13-32(14-11-19)26-21(7-4-12-30-26)17-31-27(34)20-8-9-23-22(15-20)16-24(36-28(23)35)18-5-2-1-3-6-18/h1-9,12,15,19,24H,10-11,13-14,16-17H2,(H2,29,33)(H,31,34)
InChIKeyCVULKWCBUNXHFV-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.17
Rot. Bonds6

About 1-[3-[[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide

1-[3-[[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 146124969) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-[3-[[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
PubChem CID146124969
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name1-[3-[[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2ncccc2CNC(=O)c2ccc3c(c2)CC(c2ccccc2)OC3=O)CC1
InChIInChI=1S/C28H28N4O4/c29-25(33)19-10-13-32(14-11-19)26-21(7-4-12-30-26)17-31-27(34)20-8-9-23-22(15-20)16-24(36-28(23)35)18-5-2-1-3-6-18/h1-9,12,15,19,24H,10-11,13-14,16-17H2,(H2,29,33)(H,31,34)
InChIKeyCVULKWCBUNXHFV-UHFFFAOYSA-N
XLogP3.17
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-[[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide (CID 146124969) is 1-[3-[[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide is NC(=O)C1CCN(c2ncccc2CNC(=O)c2ccc3c(c2)CC(c2ccccc2)OC3=O)CC1.
What is the InChIKey of 1-[3-[[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
The InChIKey is CVULKWCBUNXHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c29-25(33)19-10-13-32(14-11-19)26-21(7-4-12-30-26)17-31-27(34)20-8-9-23-22(15-20)16-24(36-28(23)35)18-5-2-1-3-6-18/h1-9,12,15,19,24H,10-11,13-14,16-17H2,(H2,29,33)(H,31,34).
What are the key properties of 1-[3-[[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
1-[3-[[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 146124969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).