3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide

C29H35N4O5+ — CID 73327009

IUPAC3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)CCN1C(=O)C2C=CC=CC2=[N+](CC(=O)NCCC2=CCCCC2)C1=O
InChIInChI=1S/C29H34N4O5/c1-38-25-14-8-5-11-22(25)19-31-26(34)16-18-32-28(36)23-12-6-7-13-24(23)33(29(32)37)20-27(35)30-17-15-21-9-3-2-4-10-21/h5-9,11-14,23H,2-4,10,15-20H2,1H3,(H-,30,31,34,35)/p+1
InChIKeyRPIMOIVERHTFPR-UHFFFAOYSA-O
MW519.62 g/mol
LogP2.87
Rot. Bonds11

About 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide

3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide (PubChem CID 73327009) has the molecular formula C29H35N4O5+ and a molecular weight of 519.62 g/mol. Its IUPAC name is 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
PubChem CID73327009
Molecular FormulaC29H35N4O5+
Molecular Weight519.62 g/mol
Exact Mass519.26
IUPAC Name3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)CCN1C(=O)C2C=CC=CC2=[N+](CC(=O)NCCC2=CCCCC2)C1=O
InChIInChI=1S/C29H34N4O5/c1-38-25-14-8-5-11-22(25)19-31-26(34)16-18-32-28(36)23-12-6-7-13-24(23)33(29(32)37)20-27(35)30-17-15-21-9-3-2-4-10-21/h5-9,11-14,23H,2-4,10,15-20H2,1H3,(H-,30,31,34,35)/p+1
InChIKeyRPIMOIVERHTFPR-UHFFFAOYSA-O
XLogP2.87
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 75185626
2-[2-(cyclohexen-1-yl)ethylamino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 108993813
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2-methoxyphenyl)ethylamino]acetamide
CID 108993930
3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 113116736
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 109052430
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 2682905
N-[(2-methoxyphenyl)methyl]-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
CID 78343273
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113184369
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]butanediamide
CID 5108050
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 27666325
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 2677102
N-[2-(cyclohexen-1-yl)ethyl]-2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxamide
CID 109323394

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide (CID 73327009) is 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide is COc1ccccc1CNC(=O)CCN1C(=O)C2C=CC=CC2=[N+](CC(=O)NCCC2=CCCCC2)C1=O.
What is the InChIKey of 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The InChIKey is RPIMOIVERHTFPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H34N4O5/c1-38-25-14-8-5-11-22(25)19-31-26(34)16-18-32-28(36)23-12-6-7-13-24(23)33(29(32)37)20-27(35)30-17-15-21-9-3-2-4-10-21/h5-9,11-14,23H,2-4,10,15-20H2,1H3,(H-,30,31,34,35)/p+1.
What are the key properties of 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide has a molecular weight of 519.62 g/mol, XLogP of 2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 73327009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).