4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid

C24H24ClN5O4 — CID 67500490

IUPAC4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid
SMILESO=C(O)c1nc(N2CC(O)C(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)C2)c2ccccc2n1
InChIInChI=1S/C24H24ClN5O4/c25-16-7-5-15(6-8-16)23(32)29-11-9-28(10-12-29)19-13-30(14-20(19)31)22-17-3-1-2-4-18(17)26-21(27-22)24(33)34/h1-8,19-20,31H,9-14H2,(H,33,34)
InChIKeySUAVRWKBYKNGSE-UHFFFAOYSA-N
MW481.94 g/mol
LogP1.99
Rot. Bonds4

About 4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid

4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid (PubChem CID 67500490) has the molecular formula C24H24ClN5O4 and a molecular weight of 481.94 g/mol. Its IUPAC name is 4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid
PubChem CID67500490
Molecular FormulaC24H24ClN5O4
Molecular Weight481.94 g/mol
Exact Mass481.15
IUPAC Name4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid
SMILESO=C(O)c1nc(N2CC(O)C(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)C2)c2ccccc2n1
InChIInChI=1S/C24H24ClN5O4/c25-16-7-5-15(6-8-16)23(32)29-11-9-28(10-12-29)19-13-30(14-20(19)31)22-17-3-1-2-4-18(17)26-21(27-22)24(33)34/h1-8,19-20,31H,9-14H2,(H,33,34)
InChIKeySUAVRWKBYKNGSE-UHFFFAOYSA-N
XLogP1.99
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid
CID 11705706
(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-(2-phenylquinazolin-4-yl)pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58451026
(4-chlorophenyl)-[4-(4-hydroxy-1-isoquinolin-1-ylpyrrolidin-3-yl)piperazin-1-yl]methanone
CID 66967931
(4-chlorophenyl)-[4-[1-(4-chlorophenyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone
CID 66968652
1-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]-3-methylurea
CID 76789480
methyl N-[4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate
CID 58450945
methyl N-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate
CID 76789479
(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58451078
(4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58683592
(4-chlorophenyl)-[4-[(3R,4R)-1-[5-(4-chlorophenyl)pyrimidin-2-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58451050
ethyl 2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate
CID 66968382
methyl 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate
CID 58451142

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid?
The IUPAC name of 4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid (CID 67500490) is 4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid.
What is the SMILES notation for 4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid?
The canonical SMILES for 4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid is O=C(O)c1nc(N2CC(O)C(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)C2)c2ccccc2n1.
What is the InChIKey of 4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid?
The InChIKey is SUAVRWKBYKNGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O4/c25-16-7-5-15(6-8-16)23(32)29-11-9-28(10-12-29)19-13-30(14-20(19)31)22-17-3-1-2-4-18(17)26-21(27-22)24(33)34/h1-8,19-20,31H,9-14H2,(H,33,34).
What are the key properties of 4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid?
4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid has a molecular weight of 481.94 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid is sourced from PubChem (CID 67500490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).