1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide

C29H47N3O3 — CID 51359393

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide
SMILESCC1=C(C(=O)N(C(C)C)C(C)C)CC(CC(=O)NC2CCCCC2)C(=O)N1CCC1=CCCCC1
InChIInChI=1S/C29H47N3O3/c1-20(2)32(21(3)4)29(35)26-18-24(19-27(33)30-25-14-10-7-11-15-25)28(34)31(22(26)5)17-16-23-12-8-6-9-13-23/h12,20-21,24-25H,6-11,13-19H2,1-5H3,(H,30,33)
InChIKeyOCZHJNLSHYKDAW-UHFFFAOYSA-N
MW485.71 g/mol
LogP5.48
Rot. Bonds9

About 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide

1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide (PubChem CID 51359393) has the molecular formula C29H47N3O3 and a molecular weight of 485.71 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide
PubChem CID51359393
Molecular FormulaC29H47N3O3
Molecular Weight485.71 g/mol
Exact Mass485.36
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide
SMILESCC1=C(C(=O)N(C(C)C)C(C)C)CC(CC(=O)NC2CCCCC2)C(=O)N1CCC1=CCCCC1
InChIInChI=1S/C29H47N3O3/c1-20(2)32(21(3)4)29(35)26-18-24(19-27(33)30-25-14-10-7-11-15-25)28(34)31(22(26)5)17-16-23-12-8-6-9-13-23/h12,20-21,24-25H,6-11,13-19H2,1-5H3,(H,30,33)
InChIKeyOCZHJNLSHYKDAW-UHFFFAOYSA-N
XLogP5.48
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.71
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide (CID 51359393) is 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide is CC1=C(C(=O)N(C(C)C)C(C)C)CC(CC(=O)NC2CCCCC2)C(=O)N1CCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide?
The InChIKey is OCZHJNLSHYKDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O3/c1-20(2)32(21(3)4)29(35)26-18-24(19-27(33)30-25-14-10-7-11-15-25)28(34)31(22(26)5)17-16-23-12-8-6-9-13-23/h12,20-21,24-25H,6-11,13-19H2,1-5H3,(H,30,33).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide?
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide has a molecular weight of 485.71 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide is sourced from PubChem (CID 51359393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).