N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2,4-dimethoxyphenyl)-1-oxoisoquinoline-4-carboxamide

C28H31N3O5 — CID 134129954

IUPACN-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2,4-dimethoxyphenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCOc1ccc(-n2cc(C(=O)NCC(=O)NCCC3=CCCCC3)c3ccccc3c2=O)c(OC)c1
InChIInChI=1S/C28H31N3O5/c1-35-20-12-13-24(25(16-20)36-2)31-18-23(21-10-6-7-11-22(21)28(31)34)27(33)30-17-26(32)29-15-14-19-8-4-3-5-9-19/h6-8,10-13,16,18H,3-5,9,14-15,17H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyWEYUVNMOHKORGF-UHFFFAOYSA-N
MW489.57 g/mol
LogP3.74
Rot. Bonds9

About N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2,4-dimethoxyphenyl)-1-oxoisoquinoline-4-carboxamide

N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2,4-dimethoxyphenyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 134129954) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2,4-dimethoxyphenyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2,4-dimethoxyphenyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID134129954
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC NameN-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2,4-dimethoxyphenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCOc1ccc(-n2cc(C(=O)NCC(=O)NCCC3=CCCCC3)c3ccccc3c2=O)c(OC)c1
InChIInChI=1S/C28H31N3O5/c1-35-20-12-13-24(25(16-20)36-2)31-18-23(21-10-6-7-11-22(21)28(31)34)27(33)30-17-26(32)29-15-14-19-8-4-3-5-9-19/h6-8,10-13,16,18H,3-5,9,14-15,17H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyWEYUVNMOHKORGF-UHFFFAOYSA-N
XLogP3.74
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2,4-dimethoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2,4-dimethoxyphenyl)-1-oxoisoquinoline-4-carboxamide (CID 134129954) is N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2,4-dimethoxyphenyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2,4-dimethoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2,4-dimethoxyphenyl)-1-oxoisoquinoline-4-carboxamide is COc1ccc(-n2cc(C(=O)NCC(=O)NCCC3=CCCCC3)c3ccccc3c2=O)c(OC)c1.
What is the InChIKey of N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2,4-dimethoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is WEYUVNMOHKORGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-35-20-12-13-24(25(16-20)36-2)31-18-23(21-10-6-7-11-22(21)28(31)34)27(33)30-17-26(32)29-15-14-19-8-4-3-5-9-19/h6-8,10-13,16,18H,3-5,9,14-15,17H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2,4-dimethoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2,4-dimethoxyphenyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 489.57 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2,4-dimethoxyphenyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 134129954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).