N-cyclohexyl-4-(1-oxo-8aH-isoquinoline-3-carbonyl)piperazine-1-carboxamide

C21H26N4O3 — CID 75269125

IUPACN-cyclohexyl-4-(1-oxo-8aH-isoquinoline-3-carbonyl)piperazine-1-carboxamide
SMILESO=C1N=C(C(=O)N2CCN(C(=O)NC3CCCCC3)CC2)C=C2C=CC=CC12
InChIInChI=1S/C21H26N4O3/c26-19-17-9-5-4-6-15(17)14-18(23-19)20(27)24-10-12-25(13-11-24)21(28)22-16-7-2-1-3-8-16/h4-6,9,14,16-17H,1-3,7-8,10-13H2,(H,22,28)
InChIKeyVWFFQRGIAJMGFH-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.82
Rot. Bonds2

About N-cyclohexyl-4-(1-oxo-8aH-isoquinoline-3-carbonyl)piperazine-1-carboxamide

N-cyclohexyl-4-(1-oxo-8aH-isoquinoline-3-carbonyl)piperazine-1-carboxamide (PubChem CID 75269125) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-cyclohexyl-4-(1-oxo-8aH-isoquinoline-3-carbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(1-oxo-8aH-isoquinoline-3-carbonyl)piperazine-1-carboxamide
PubChem CID75269125
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-cyclohexyl-4-(1-oxo-8aH-isoquinoline-3-carbonyl)piperazine-1-carboxamide
SMILESO=C1N=C(C(=O)N2CCN(C(=O)NC3CCCCC3)CC2)C=C2C=CC=CC12
InChIInChI=1S/C21H26N4O3/c26-19-17-9-5-4-6-15(17)14-18(23-19)20(27)24-10-12-25(13-11-24)21(28)22-16-7-2-1-3-8-16/h4-6,9,14,16-17H,1-3,7-8,10-13H2,(H,22,28)
InChIKeyVWFFQRGIAJMGFH-UHFFFAOYSA-N
XLogP1.82
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[2-cyclohexa-2,4-dien-1-ylethylcarbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]-2,3-dihydropyridine-6-carboxamide
CID 145488718
N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
CID 73216861
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
CID 73217511
N-cyclohexyl-4-(2,4-dioxo-4aH-quinazolin-3-yl)butanamide
CID 73987696
5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-propan-2-ylpentanamide
CID 74526217
N-cyclohexyl-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]pentanamide
CID 74526283
3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-4aH-quinazoline-2,4-dione
CID 75355127
N-cyclohexyl-2-(2,4-dioxo-4aH-quinazolin-3-yl)acetamide
CID 78340790
N-cyclohexyl-3-(2,4-dioxo-4aH-quinazolin-3-yl)propanamide
CID 78340801
2-(2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-piperidin-1-ylpropyl)acetamide
CID 78341556
N-cyclohexyl-6-(2,4-dioxo-4aH-quinazolin-3-yl)hexanamide
CID 78341559
N-cyclopropyl-1-(3-oxo-2H-quinoxalin-2-yl)piperidine-4-carboxamide
CID 85463869

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(1-oxo-8aH-isoquinoline-3-carbonyl)piperazine-1-carboxamide?
The IUPAC name of N-cyclohexyl-4-(1-oxo-8aH-isoquinoline-3-carbonyl)piperazine-1-carboxamide (CID 75269125) is N-cyclohexyl-4-(1-oxo-8aH-isoquinoline-3-carbonyl)piperazine-1-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-(1-oxo-8aH-isoquinoline-3-carbonyl)piperazine-1-carboxamide?
The canonical SMILES for N-cyclohexyl-4-(1-oxo-8aH-isoquinoline-3-carbonyl)piperazine-1-carboxamide is O=C1N=C(C(=O)N2CCN(C(=O)NC3CCCCC3)CC2)C=C2C=CC=CC12.
What is the InChIKey of N-cyclohexyl-4-(1-oxo-8aH-isoquinoline-3-carbonyl)piperazine-1-carboxamide?
The InChIKey is VWFFQRGIAJMGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c26-19-17-9-5-4-6-15(17)14-18(23-19)20(27)24-10-12-25(13-11-24)21(28)22-16-7-2-1-3-8-16/h4-6,9,14,16-17H,1-3,7-8,10-13H2,(H,22,28).
What are the key properties of N-cyclohexyl-4-(1-oxo-8aH-isoquinoline-3-carbonyl)piperazine-1-carboxamide?
N-cyclohexyl-4-(1-oxo-8aH-isoquinoline-3-carbonyl)piperazine-1-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(1-oxo-8aH-isoquinoline-3-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 75269125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).