4-cyano-N-[[1-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclopropyl]methyl]benzamide

C28H29N5O4 — CID 130221506

IUPAC4-cyano-N-[[1-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclopropyl]methyl]benzamide
SMILESCC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)C3(CNC(=O)c4ccc(C#N)cc4)CC3)ccc21
InChIInChI=1S/C28H29N5O4/c1-17(2)33-23-10-9-21(13-22(23)25(35)32(27(33)37)15-19-3-4-19)31-26(36)28(11-12-28)16-30-24(34)20-7-5-18(14-29)6-8-20/h5-10,13,17,19H,3-4,11-12,15-16H2,1-2H3,(H,30,34)(H,31,36)
InChIKeyJNTABTSDLRHFKV-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.17
Rot. Bonds8

About 4-cyano-N-[[1-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclopropyl]methyl]benzamide

4-cyano-N-[[1-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclopropyl]methyl]benzamide (PubChem CID 130221506) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 4-cyano-N-[[1-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclopropyl]methyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[[1-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclopropyl]methyl]benzamide
PubChem CID130221506
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name4-cyano-N-[[1-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclopropyl]methyl]benzamide
SMILESCC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)C3(CNC(=O)c4ccc(C#N)cc4)CC3)ccc21
InChIInChI=1S/C28H29N5O4/c1-17(2)33-23-10-9-21(13-22(23)25(35)32(27(33)37)15-19-3-4-19)31-26(36)28(11-12-28)16-30-24(34)20-7-5-18(14-29)6-8-20/h5-10,13,17,19H,3-4,11-12,15-16H2,1-2H3,(H,30,34)(H,31,36)
InChIKeyJNTABTSDLRHFKV-UHFFFAOYSA-N
XLogP3.17
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-cyanophenyl)-N'-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-hydroxy-3-methylpentanediamide
CID 78324932
N-[(1S,2S)-2-[(4-cyano-3-fluorophenyl)carbamoylamino]cyclohexyl]-3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazoline-6-carboxamide
CID 130221311
3-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide
CID 130220956
N-[(1S,2R)-2-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclohexyl]benzamide
CID 130221085
2-N-(3-chloro-4-cyanophenyl)-4-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]morpholine-2,4-dicarboxamide
CID 130221529
N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-[(prop-2-enoylamino)methyl]benzoyl]amino]piperidine-1-carboxamide
CID 130400579
1-acetyl-5-[2-(3-chloro-4-cyanophenyl)-2-oxoethyl]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-3-carboxamide
CID 149220344
(3R)-3-(2-anilino-2-oxoethyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide
CID 130243453
N'-(3-chloro-4-cyanophenyl)-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]-2-hydroxypentanediamide
CID 140820409
3-[(1-acetylpiperidine-4-carbonyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide
CID 130221603
4-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]pyrrolidine-3-carboxamide;hydrochloride
CID 130220767
N-[1-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]-6-methylpyridine-2-carboxamide
CID 130221335

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[1-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclopropyl]methyl]benzamide?
The IUPAC name of 4-cyano-N-[[1-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclopropyl]methyl]benzamide (CID 130221506) is 4-cyano-N-[[1-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclopropyl]methyl]benzamide.
What is the SMILES notation for 4-cyano-N-[[1-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclopropyl]methyl]benzamide?
The canonical SMILES for 4-cyano-N-[[1-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclopropyl]methyl]benzamide is CC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)C3(CNC(=O)c4ccc(C#N)cc4)CC3)ccc21.
What is the InChIKey of 4-cyano-N-[[1-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclopropyl]methyl]benzamide?
The InChIKey is JNTABTSDLRHFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-17(2)33-23-10-9-21(13-22(23)25(35)32(27(33)37)15-19-3-4-19)31-26(36)28(11-12-28)16-30-24(34)20-7-5-18(14-29)6-8-20/h5-10,13,17,19H,3-4,11-12,15-16H2,1-2H3,(H,30,34)(H,31,36).
What are the key properties of 4-cyano-N-[[1-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclopropyl]methyl]benzamide?
4-cyano-N-[[1-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclopropyl]methyl]benzamide has a molecular weight of 499.57 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[[1-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclopropyl]methyl]benzamide is sourced from PubChem (CID 130221506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).