3-[(4-chlorophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide

C25H29ClN4O3 — CID 25196850

IUPAC3-[(4-chlorophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
SMILESCC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C25H29ClN4O3/c1-17-5-2-3-13-29(17)14-4-12-27-23(31)19-8-11-21-22(15-19)28-25(33)30(24(21)32)16-18-6-9-20(26)10-7-18/h6-11,15,17H,2-5,12-14,16H2,1H3,(H,27,31)(H,28,33)
InChIKeyYMGCQAHDDYCKLB-UHFFFAOYSA-N
MW468.99 g/mol
LogP3.39
Rot. Bonds7

About 3-[(4-chlorophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide

3-[(4-chlorophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide (PubChem CID 25196850) has the molecular formula C25H29ClN4O3 and a molecular weight of 468.99 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
PubChem CID25196850
Molecular FormulaC25H29ClN4O3
Molecular Weight468.99 g/mol
Exact Mass468.19
IUPAC Name3-[(4-chlorophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
SMILESCC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C25H29ClN4O3/c1-17-5-2-3-13-29(17)14-4-12-27-23(31)19-8-11-21-22(15-19)28-25(33)30(24(21)32)16-18-6-9-20(26)10-7-18/h6-11,15,17H,2-5,12-14,16H2,1H3,(H,27,31)(H,28,33)
InChIKeyYMGCQAHDDYCKLB-UHFFFAOYSA-N
XLogP3.39
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide (CID 25196850) is 3-[(4-chlorophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide is CC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide?
The InChIKey is YMGCQAHDDYCKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O3/c1-17-5-2-3-13-29(17)14-4-12-27-23(31)19-8-11-21-22(15-19)28-25(33)30(24(21)32)16-18-6-9-20(26)10-7-18/h6-11,15,17H,2-5,12-14,16H2,1H3,(H,27,31)(H,28,33).
What are the key properties of 3-[(4-chlorophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide?
3-[(4-chlorophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide has a molecular weight of 468.99 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 25196850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).