3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[3-(3-pyrrolidin-1-ylpropanoylamino)phenyl]benzamide

C28H27N5O4 — CID 91004250

IUPAC3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[3-(3-pyrrolidin-1-ylpropanoylamino)phenyl]benzamide
SMILESO=C(CCN1CCCC1)Nc1cccc(NC(=O)c2cccc(-n3c(=O)[nH]c4ccccc4c3=O)c2)c1
InChIInChI=1S/C28H27N5O4/c34-25(13-16-32-14-3-4-15-32)29-20-8-6-9-21(18-20)30-26(35)19-7-5-10-22(17-19)33-27(36)23-11-1-2-12-24(23)31-28(33)37/h1-2,5-12,17-18H,3-4,13-16H2,(H,29,34)(H,30,35)(H,31,37)
InChIKeySNMYYEYMXAXMAB-UHFFFAOYSA-N
MW497.56 g/mol
LogP3.36
Rot. Bonds7

About 3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[3-(3-pyrrolidin-1-ylpropanoylamino)phenyl]benzamide

3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[3-(3-pyrrolidin-1-ylpropanoylamino)phenyl]benzamide (PubChem CID 91004250) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is 3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[3-(3-pyrrolidin-1-ylpropanoylamino)phenyl]benzamide.

Molecular Properties

Compound Name3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[3-(3-pyrrolidin-1-ylpropanoylamino)phenyl]benzamide
PubChem CID91004250
Molecular FormulaC28H27N5O4
Molecular Weight497.56 g/mol
Exact Mass497.21
IUPAC Name3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[3-(3-pyrrolidin-1-ylpropanoylamino)phenyl]benzamide
SMILESO=C(CCN1CCCC1)Nc1cccc(NC(=O)c2cccc(-n3c(=O)[nH]c4ccccc4c3=O)c2)c1
InChIInChI=1S/C28H27N5O4/c34-25(13-16-32-14-3-4-15-32)29-20-8-6-9-21(18-20)30-26(35)19-7-5-10-22(17-19)33-27(36)23-11-1-2-12-24(23)31-28(33)37/h1-2,5-12,17-18H,3-4,13-16H2,(H,29,34)(H,30,35)(H,31,37)
InChIKeySNMYYEYMXAXMAB-UHFFFAOYSA-N
XLogP3.36
TPSA116.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide
CID 69190485
3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[4-(3-pyrrolidin-1-ylpropylamino)phenyl]benzamide
CID 69189993
2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide
CID 25179288
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CID 41277198
3-[3-(azepan-1-yl)propanoylamino]benzoic acid
CID 53215946
N-(3-chlorophenyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 4973826
3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4903112
N-cyclopropyl-3-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]benzamide
CID 26110972
2,4-dioxo-3-phenyl-N-(3-pyridin-4-yloxyphenyl)-1H-quinazoline-7-carboxamide
CID 154851202
ethane;N-(3-methylphenyl)-3-piperidin-1-ylpropanamide
CID 143383579
N-(3-chlorophenyl)-3-piperidin-1-ylpropanamide chloride
CID 53313683
N-(2-morpholin-4-ylethyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
CID 22109781

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[3-(3-pyrrolidin-1-ylpropanoylamino)phenyl]benzamide?
The IUPAC name of 3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[3-(3-pyrrolidin-1-ylpropanoylamino)phenyl]benzamide (CID 91004250) is 3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[3-(3-pyrrolidin-1-ylpropanoylamino)phenyl]benzamide.
What is the SMILES notation for 3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[3-(3-pyrrolidin-1-ylpropanoylamino)phenyl]benzamide?
The canonical SMILES for 3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[3-(3-pyrrolidin-1-ylpropanoylamino)phenyl]benzamide is O=C(CCN1CCCC1)Nc1cccc(NC(=O)c2cccc(-n3c(=O)[nH]c4ccccc4c3=O)c2)c1.
What is the InChIKey of 3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[3-(3-pyrrolidin-1-ylpropanoylamino)phenyl]benzamide?
The InChIKey is SNMYYEYMXAXMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4/c34-25(13-16-32-14-3-4-15-32)29-20-8-6-9-21(18-20)30-26(35)19-7-5-10-22(17-19)33-27(36)23-11-1-2-12-24(23)31-28(33)37/h1-2,5-12,17-18H,3-4,13-16H2,(H,29,34)(H,30,35)(H,31,37).
What are the key properties of 3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[3-(3-pyrrolidin-1-ylpropanoylamino)phenyl]benzamide?
3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[3-(3-pyrrolidin-1-ylpropanoylamino)phenyl]benzamide has a molecular weight of 497.56 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[3-(3-pyrrolidin-1-ylpropanoylamino)phenyl]benzamide is sourced from PubChem (CID 91004250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).