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

C27H39N4O4+ — CID 74526283

IUPACN-cyclohexyl-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]pentanamide
SMILESO=C(CCCCN1C(=O)C2C=CC=CC2=[N+](CC(=O)NC2CCCCC2)C1=O)NC1CCCCC1
InChIInChI=1S/C27H38N4O4/c32-24(28-20-11-3-1-4-12-20)17-9-10-18-30-26(34)22-15-7-8-16-23(22)31(27(30)35)19-25(33)29-21-13-5-2-6-14-21/h7-8,15-16,20-22H,1-6,9-14,17-19H2,(H-,28,29,32,33)/p+1
InChIKeyIPNAFFYLNOQCSM-UHFFFAOYSA-O
MW483.63 g/mol
LogP3.21
Rot. Bonds9

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

N-cyclohexyl-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]pentanamide (PubChem CID 74526283) has the molecular formula C27H39N4O4+ and a molecular weight of 483.63 g/mol. Its IUPAC name is N-cyclohexyl-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]pentanamide.

Molecular Properties

Compound NameN-cyclohexyl-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]pentanamide
PubChem CID74526283
Molecular FormulaC27H39N4O4+
Molecular Weight483.63 g/mol
Exact Mass483.30
IUPAC NameN-cyclohexyl-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]pentanamide
SMILESO=C(CCCCN1C(=O)C2C=CC=CC2=[N+](CC(=O)NC2CCCCC2)C1=O)NC1CCCCC1
InChIInChI=1S/C27H38N4O4/c32-24(28-20-11-3-1-4-12-20)17-9-10-18-30-26(34)22-15-7-8-16-23(22)31(27(30)35)19-25(33)29-21-13-5-2-6-14-21/h7-8,15-16,20-22H,1-6,9-14,17-19H2,(H-,28,29,32,33)/p+1
InChIKeyIPNAFFYLNOQCSM-UHFFFAOYSA-O
XLogP3.21
TPSA98.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 53.21
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 N-cyclohexyl-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]pentanamide?
The IUPAC name of N-cyclohexyl-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]pentanamide (CID 74526283) is N-cyclohexyl-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]pentanamide.
What is the SMILES notation for N-cyclohexyl-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]pentanamide?
The canonical SMILES for N-cyclohexyl-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]pentanamide is O=C(CCCCN1C(=O)C2C=CC=CC2=[N+](CC(=O)NC2CCCCC2)C1=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]pentanamide?
The InChIKey is IPNAFFYLNOQCSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H38N4O4/c32-24(28-20-11-3-1-4-12-20)17-9-10-18-30-26(34)22-15-7-8-16-23(22)31(27(30)35)19-25(33)29-21-13-5-2-6-14-21/h7-8,15-16,20-22H,1-6,9-14,17-19H2,(H-,28,29,32,33)/p+1.
What are the key properties of N-cyclohexyl-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]pentanamide?
N-cyclohexyl-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]pentanamide has a molecular weight of 483.63 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]pentanamide is sourced from PubChem (CID 74526283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).