5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-propan-2-ylpentanamide

C24H35N4O4+ — CID 74526217

IUPAC5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-propan-2-ylpentanamide
SMILESCC(C)NC(=O)CCCCN1C(=O)C2C=CC=CC2=[N+](CC(=O)NC2CCCCC2)C1=O
InChIInChI=1S/C24H34N4O4/c1-17(2)25-21(29)14-8-9-15-27-23(31)19-12-6-7-13-20(19)28(24(27)32)16-22(30)26-18-10-4-3-5-11-18/h6-7,12-13,17-19H,3-5,8-11,14-16H2,1-2H3,(H-,25,26,29,30)/p+1
InChIKeyLWBATPSWRLEESW-UHFFFAOYSA-O
MW443.57 g/mol
LogP2.29
Rot. Bonds9

About 5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-propan-2-ylpentanamide

5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-propan-2-ylpentanamide (PubChem CID 74526217) has the molecular formula C24H35N4O4+ and a molecular weight of 443.57 g/mol. Its IUPAC name is 5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-propan-2-ylpentanamide.

Molecular Properties

Compound Name5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-propan-2-ylpentanamide
PubChem CID74526217
Molecular FormulaC24H35N4O4+
Molecular Weight443.57 g/mol
Exact Mass443.27
IUPAC Name5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-propan-2-ylpentanamide
SMILESCC(C)NC(=O)CCCCN1C(=O)C2C=CC=CC2=[N+](CC(=O)NC2CCCCC2)C1=O
InChIInChI=1S/C24H34N4O4/c1-17(2)25-21(29)14-8-9-15-27-23(31)19-12-6-7-13-20(19)28(24(27)32)16-22(30)26-18-10-4-3-5-11-18/h6-7,12-13,17-19H,3-5,8-11,14-16H2,1-2H3,(H-,25,26,29,30)/p+1
InChIKeyLWBATPSWRLEESW-UHFFFAOYSA-O
XLogP2.29
TPSA98.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-propan-2-ylpentanamide?
The IUPAC name of 5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-propan-2-ylpentanamide (CID 74526217) is 5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-propan-2-ylpentanamide.
What is the SMILES notation for 5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-propan-2-ylpentanamide?
The canonical SMILES for 5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-propan-2-ylpentanamide is CC(C)NC(=O)CCCCN1C(=O)C2C=CC=CC2=[N+](CC(=O)NC2CCCCC2)C1=O.
What is the InChIKey of 5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-propan-2-ylpentanamide?
The InChIKey is LWBATPSWRLEESW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H34N4O4/c1-17(2)25-21(29)14-8-9-15-27-23(31)19-12-6-7-13-20(19)28(24(27)32)16-22(30)26-18-10-4-3-5-11-18/h6-7,12-13,17-19H,3-5,8-11,14-16H2,1-2H3,(H-,25,26,29,30)/p+1.
What are the key properties of 5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-propan-2-ylpentanamide?
5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-propan-2-ylpentanamide has a molecular weight of 443.57 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-propan-2-ylpentanamide is sourced from PubChem (CID 74526217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).