(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-(2-phenylquinazolin-4-yl)pyrrolidin-3-yl]piperazin-1-yl]methanone

C29H28ClN5O2 — CID 58451026

IUPAC(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-(2-phenylquinazolin-4-yl)pyrrolidin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN([C@@H]2CN(c3nc(-c4ccccc4)nc4ccccc34)C[C@H]2O)CC1
InChIInChI=1S/C29H28ClN5O2/c30-22-12-10-21(11-13-22)29(37)34-16-14-33(15-17-34)25-18-35(19-26(25)36)28-23-8-4-5-9-24(23)31-27(32-28)20-6-2-1-3-7-20/h1-13,25-26,36H,14-19H2/t25-,26-/m1/s1
InChIKeyZMKUFWBHDYAESX-CLJLJLNGSA-N
MW514.03 g/mol
LogP3.96
Rot. Bonds4

About (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-(2-phenylquinazolin-4-yl)pyrrolidin-3-yl]piperazin-1-yl]methanone

(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-(2-phenylquinazolin-4-yl)pyrrolidin-3-yl]piperazin-1-yl]methanone (PubChem CID 58451026) has the molecular formula C29H28ClN5O2 and a molecular weight of 514.03 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-(2-phenylquinazolin-4-yl)pyrrolidin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-(2-phenylquinazolin-4-yl)pyrrolidin-3-yl]piperazin-1-yl]methanone
PubChem CID58451026
Molecular FormulaC29H28ClN5O2
Molecular Weight514.03 g/mol
Exact Mass513.19
IUPAC Name(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-(2-phenylquinazolin-4-yl)pyrrolidin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN([C@@H]2CN(c3nc(-c4ccccc4)nc4ccccc34)C[C@H]2O)CC1
InChIInChI=1S/C29H28ClN5O2/c30-22-12-10-21(11-13-22)29(37)34-16-14-33(15-17-34)25-18-35(19-26(25)36)28-23-8-4-5-9-24(23)31-27(32-28)20-6-2-1-3-7-20/h1-13,25-26,36H,14-19H2/t25-,26-/m1/s1
InChIKeyZMKUFWBHDYAESX-CLJLJLNGSA-N
XLogP3.96
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.03
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid
CID 67500490
(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
(4-chlorophenyl)-[4-[(3R,4R)-1-[5-(4-chlorophenyl)pyrimidin-2-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58451050
methyl N-[4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate
CID 58450945
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-[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)-[3-hydroxy-4-[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 68510702
phenyl-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-yl]methanone
CID 2480686

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-(2-phenylquinazolin-4-yl)pyrrolidin-3-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-(2-phenylquinazolin-4-yl)pyrrolidin-3-yl]piperazin-1-yl]methanone (CID 58451026) is (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-(2-phenylquinazolin-4-yl)pyrrolidin-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-(2-phenylquinazolin-4-yl)pyrrolidin-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-(2-phenylquinazolin-4-yl)pyrrolidin-3-yl]piperazin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCN([C@@H]2CN(c3nc(-c4ccccc4)nc4ccccc34)C[C@H]2O)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-(2-phenylquinazolin-4-yl)pyrrolidin-3-yl]piperazin-1-yl]methanone?
The InChIKey is ZMKUFWBHDYAESX-CLJLJLNGSA-N. The full InChI is InChI=1S/C29H28ClN5O2/c30-22-12-10-21(11-13-22)29(37)34-16-14-33(15-17-34)25-18-35(19-26(25)36)28-23-8-4-5-9-24(23)31-27(32-28)20-6-2-1-3-7-20/h1-13,25-26,36H,14-19H2/t25-,26-/m1/s1.
What are the key properties of (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-(2-phenylquinazolin-4-yl)pyrrolidin-3-yl]piperazin-1-yl]methanone?
(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-(2-phenylquinazolin-4-yl)pyrrolidin-3-yl]piperazin-1-yl]methanone has a molecular weight of 514.03 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-(2-phenylquinazolin-4-yl)pyrrolidin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 58451026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).