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

C24H28N4O4 — CID 3238409

IUPAC3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-pyrrolidin-1-ylpropyl)-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCC4)ccc3c2=O)cc1
InChIInChI=1S/C24H28N4O4/c1-32-19-8-5-17(6-9-19)16-28-23(30)20-10-7-18(15-21(20)26-24(28)31)22(29)25-11-4-14-27-12-2-3-13-27/h5-10,15H,2-4,11-14,16H2,1H3,(H,25,29)(H,26,31)
InChIKeyBZMXPSQKENOGDN-UHFFFAOYSA-N
MW436.51 g/mol
LogP1.96
Rot. Bonds8

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

3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-pyrrolidin-1-ylpropyl)-1H-quinazoline-7-carboxamide (PubChem CID 3238409) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-pyrrolidin-1-ylpropyl)-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-pyrrolidin-1-ylpropyl)-1H-quinazoline-7-carboxamide
PubChem CID3238409
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-pyrrolidin-1-ylpropyl)-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCC4)ccc3c2=O)cc1
InChIInChI=1S/C24H28N4O4/c1-32-19-8-5-17(6-9-19)16-28-23(30)20-10-7-18(15-21(20)26-24(28)31)22(29)25-11-4-14-27-12-2-3-13-27/h5-10,15H,2-4,11-14,16H2,1H3,(H,25,29)(H,26,31)
InChIKeyBZMXPSQKENOGDN-UHFFFAOYSA-N
XLogP1.96
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.96
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-pyrrolidin-1-ylpropyl)-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-pyrrolidin-1-ylpropyl)-1H-quinazoline-7-carboxamide (CID 3238409) is 3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-pyrrolidin-1-ylpropyl)-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-pyrrolidin-1-ylpropyl)-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-pyrrolidin-1-ylpropyl)-1H-quinazoline-7-carboxamide is COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCC4)ccc3c2=O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-pyrrolidin-1-ylpropyl)-1H-quinazoline-7-carboxamide?
The InChIKey is BZMXPSQKENOGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-32-19-8-5-17(6-9-19)16-28-23(30)20-10-7-18(15-21(20)26-24(28)31)22(29)25-11-4-14-27-12-2-3-13-27/h5-10,15H,2-4,11-14,16H2,1H3,(H,25,29)(H,26,31).
What are the key properties of 3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-pyrrolidin-1-ylpropyl)-1H-quinazoline-7-carboxamide?
3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-pyrrolidin-1-ylpropyl)-1H-quinazoline-7-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 1.96, 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-pyrrolidin-1-ylpropyl)-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 3238409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).