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

C25H30N4O4 — CID 3239035

IUPAC3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCCC4)ccc3c2=O)cc1
InChIInChI=1S/C25H30N4O4/c1-33-20-9-6-18(7-10-20)17-29-24(31)21-11-8-19(16-22(21)27-25(29)32)23(30)26-12-5-15-28-13-3-2-4-14-28/h6-11,16H,2-5,12-15,17H2,1H3,(H,26,30)(H,27,32)
InChIKeyRKDCMYAFNZHGPH-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.35
Rot. Bonds8

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

3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide (PubChem CID 3239035) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide
PubChem CID3239035
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCCC4)ccc3c2=O)cc1
InChIInChI=1S/C25H30N4O4/c1-33-20-9-6-18(7-10-20)17-29-24(31)21-11-8-19(16-22(21)27-25(29)32)23(30)26-12-5-15-28-13-3-2-4-14-28/h6-11,16H,2-5,12-15,17H2,1H3,(H,26,30)(H,27,32)
InChIKeyRKDCMYAFNZHGPH-UHFFFAOYSA-N
XLogP2.35
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxyphenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide (CID 3239035) is 3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide is COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCCC4)ccc3c2=O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide?
The InChIKey is RKDCMYAFNZHGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-33-20-9-6-18(7-10-20)17-29-24(31)21-11-8-19(16-22(21)27-25(29)32)23(30)26-12-5-15-28-13-3-2-4-14-28/h6-11,16H,2-5,12-15,17H2,1H3,(H,26,30)(H,27,32).
What are the key properties of 3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide?
3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 3239035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).