7-[4-[(1-acetylpyrrolidin-3-yl)methyl]piperazin-1-yl]-3-(cyclopropylmethyl)quinazolin-4-one

C23H31N5O2 — CID 126897842

IUPAC7-[4-[(1-acetylpyrrolidin-3-yl)methyl]piperazin-1-yl]-3-(cyclopropylmethyl)quinazolin-4-one
SMILESCC(=O)N1CCC(CN2CCN(c3ccc4c(=O)n(CC5CC5)cnc4c3)CC2)C1
InChIInChI=1S/C23H31N5O2/c1-17(29)27-7-6-19(15-27)13-25-8-10-26(11-9-25)20-4-5-21-22(12-20)24-16-28(23(21)30)14-18-2-3-18/h4-5,12,16,18-19H,2-3,6-11,13-15H2,1H3
InChIKeyWERCQVKJXASJMG-UHFFFAOYSA-N
MW409.53 g/mol
LogP1.80
Rot. Bonds5

About 7-[4-[(1-acetylpyrrolidin-3-yl)methyl]piperazin-1-yl]-3-(cyclopropylmethyl)quinazolin-4-one

7-[4-[(1-acetylpyrrolidin-3-yl)methyl]piperazin-1-yl]-3-(cyclopropylmethyl)quinazolin-4-one (PubChem CID 126897842) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 7-[4-[(1-acetylpyrrolidin-3-yl)methyl]piperazin-1-yl]-3-(cyclopropylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name7-[4-[(1-acetylpyrrolidin-3-yl)methyl]piperazin-1-yl]-3-(cyclopropylmethyl)quinazolin-4-one
PubChem CID126897842
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name7-[4-[(1-acetylpyrrolidin-3-yl)methyl]piperazin-1-yl]-3-(cyclopropylmethyl)quinazolin-4-one
SMILESCC(=O)N1CCC(CN2CCN(c3ccc4c(=O)n(CC5CC5)cnc4c3)CC2)C1
InChIInChI=1S/C23H31N5O2/c1-17(29)27-7-6-19(15-27)13-25-8-10-26(11-9-25)20-4-5-21-22(12-20)24-16-28(23(21)30)14-18-2-3-18/h4-5,12,16,18-19H,2-3,6-11,13-15H2,1H3
InChIKeyWERCQVKJXASJMG-UHFFFAOYSA-N
XLogP1.80
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[4-[(1-acetylpyrrolidin-3-yl)methyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
CID 126897520
3-(cyclopropylmethyl)-7-[4-(oxolan-2-ylmethyl)piperazin-1-yl]quinazolin-4-one
CID 126897874
3-(cyclopropylmethyl)-7-[4-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]piperazin-1-yl]quinazolin-4-one
CID 126897793
3-(cyclopropylmethyl)-7-[4-(2-hydroxycyclopentyl)piperazin-1-yl]quinazolin-4-one
CID 126897903
3-(cyclopropylmethyl)-7-[4-(1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]quinazolin-4-one
CID 126897686
3-(cyclopropylmethyl)-7-[4-[(1-methyl-6-oxopyridazin-3-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126897780
3-(cyclopropylmethyl)-7-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one
CID 126897750
7-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-(cyclopropylmethyl)quinazolin-4-one
CID 126897722
3-(cyclopropylmethyl)-7-[4-(pyridazin-3-ylmethyl)piperazin-1-yl]quinazolin-4-one
CID 126897803
3-(cyclopropylmethyl)-7-[4-[2-(oxolan-2-yl)acetyl]piperazin-1-yl]quinazolin-4-one
CID 126897666
3-(cyclopropylmethyl)-7-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]quinazolin-4-one
CID 126897751
3-(cyclopropylmethyl)-7-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]quinazolin-4-one
CID 126897768

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(1-acetylpyrrolidin-3-yl)methyl]piperazin-1-yl]-3-(cyclopropylmethyl)quinazolin-4-one?
The IUPAC name of 7-[4-[(1-acetylpyrrolidin-3-yl)methyl]piperazin-1-yl]-3-(cyclopropylmethyl)quinazolin-4-one (CID 126897842) is 7-[4-[(1-acetylpyrrolidin-3-yl)methyl]piperazin-1-yl]-3-(cyclopropylmethyl)quinazolin-4-one.
What is the SMILES notation for 7-[4-[(1-acetylpyrrolidin-3-yl)methyl]piperazin-1-yl]-3-(cyclopropylmethyl)quinazolin-4-one?
The canonical SMILES for 7-[4-[(1-acetylpyrrolidin-3-yl)methyl]piperazin-1-yl]-3-(cyclopropylmethyl)quinazolin-4-one is CC(=O)N1CCC(CN2CCN(c3ccc4c(=O)n(CC5CC5)cnc4c3)CC2)C1.
What is the InChIKey of 7-[4-[(1-acetylpyrrolidin-3-yl)methyl]piperazin-1-yl]-3-(cyclopropylmethyl)quinazolin-4-one?
The InChIKey is WERCQVKJXASJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-17(29)27-7-6-19(15-27)13-25-8-10-26(11-9-25)20-4-5-21-22(12-20)24-16-28(23(21)30)14-18-2-3-18/h4-5,12,16,18-19H,2-3,6-11,13-15H2,1H3.
What are the key properties of 7-[4-[(1-acetylpyrrolidin-3-yl)methyl]piperazin-1-yl]-3-(cyclopropylmethyl)quinazolin-4-one?
7-[4-[(1-acetylpyrrolidin-3-yl)methyl]piperazin-1-yl]-3-(cyclopropylmethyl)quinazolin-4-one has a molecular weight of 409.53 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(1-acetylpyrrolidin-3-yl)methyl]piperazin-1-yl]-3-(cyclopropylmethyl)quinazolin-4-one is sourced from PubChem (CID 126897842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).