3-[(4-chlorophenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide

C24H27ClN4O3 — CID 25196851

IUPAC3-[(4-chlorophenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide
SMILESO=C(NCCCN1CCCCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C24H27ClN4O3/c25-19-8-5-17(6-9-19)16-29-23(31)20-10-7-18(15-21(20)27-24(29)32)22(30)26-11-4-14-28-12-2-1-3-13-28/h5-10,15H,1-4,11-14,16H2,(H,26,30)(H,27,32)
InChIKeyIWAHUQRZIUVMSG-UHFFFAOYSA-N
MW454.96 g/mol
LogP3.00
Rot. Bonds7

About 3-[(4-chlorophenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide

3-[(4-chlorophenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide (PubChem CID 25196851) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide
PubChem CID25196851
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC Name3-[(4-chlorophenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide
SMILESO=C(NCCCN1CCCCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C24H27ClN4O3/c25-19-8-5-17(6-9-19)16-29-23(31)20-10-7-18(15-21(20)27-24(29)32)22(30)26-11-4-14-28-12-2-1-3-13-28/h5-10,15H,1-4,11-14,16H2,(H,26,30)(H,27,32)
InChIKeyIWAHUQRZIUVMSG-UHFFFAOYSA-N
XLogP3.00
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.00
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]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide (CID 25196851) is 3-[(4-chlorophenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide is O=C(NCCCN1CCCCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide?
The InChIKey is IWAHUQRZIUVMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c25-19-8-5-17(6-9-19)16-29-23(31)20-10-7-18(15-21(20)27-24(29)32)22(30)26-11-4-14-28-12-2-1-3-13-28/h5-10,15H,1-4,11-14,16H2,(H,26,30)(H,27,32).
What are the key properties of 3-[(4-chlorophenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide?
3-[(4-chlorophenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide has a molecular weight of 454.96 g/mol, XLogP of 3.00, 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]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 25196851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).