(4-chlorophenyl)-[(3S)-3-[4-(7-chloroquinazolin-4-yl)piperazin-1-yl]pyrrolidin-1-yl]methanone

C23H23Cl2N5O — CID 143257056

IUPAC(4-chlorophenyl)-[(3S)-3-[4-(7-chloroquinazolin-4-yl)piperazin-1-yl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CC[C@H](N2CCN(c3ncnc4cc(Cl)ccc34)CC2)C1
InChIInChI=1S/C23H23Cl2N5O/c24-17-3-1-16(2-4-17)23(31)30-8-7-19(14-30)28-9-11-29(12-10-28)22-20-6-5-18(25)13-21(20)26-15-27-22/h1-6,13,15,19H,7-12,14H2/t19-/m0/s1
InChIKeyXIHIJUAUQAMDOD-IBGZPJMESA-N
MW456.38 g/mol
LogP3.97
Rot. Bonds3

About (4-chlorophenyl)-[(3S)-3-[4-(7-chloroquinazolin-4-yl)piperazin-1-yl]pyrrolidin-1-yl]methanone

(4-chlorophenyl)-[(3S)-3-[4-(7-chloroquinazolin-4-yl)piperazin-1-yl]pyrrolidin-1-yl]methanone (PubChem CID 143257056) has the molecular formula C23H23Cl2N5O and a molecular weight of 456.38 g/mol. Its IUPAC name is (4-chlorophenyl)-[(3S)-3-[4-(7-chloroquinazolin-4-yl)piperazin-1-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(3S)-3-[4-(7-chloroquinazolin-4-yl)piperazin-1-yl]pyrrolidin-1-yl]methanone
PubChem CID143257056
Molecular FormulaC23H23Cl2N5O
Molecular Weight456.38 g/mol
Exact Mass455.13
IUPAC Name(4-chlorophenyl)-[(3S)-3-[4-(7-chloroquinazolin-4-yl)piperazin-1-yl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CC[C@H](N2CCN(c3ncnc4cc(Cl)ccc34)CC2)C1
InChIInChI=1S/C23H23Cl2N5O/c24-17-3-1-16(2-4-17)23(31)30-8-7-19(14-30)28-9-11-29(12-10-28)22-20-6-5-18(25)13-21(20)26-15-27-22/h1-6,13,15,19H,7-12,14H2/t19-/m0/s1
InChIKeyXIHIJUAUQAMDOD-IBGZPJMESA-N
XLogP3.97
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-[4-(6-chloroisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-1-yl]-(4-chlorophenyl)methanone
CID 143257075
(4-chlorophenyl)-[(3S)-3-[4-(7-methylquinolin-4-yl)piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 143257021
(4-chlorophenyl)-[4-[1-(7-chloroquinazolin-4-yl)-4-hydroxy-4-methylpyrrolidin-3-yl]piperazin-1-yl]methanone
CID 66968301
(4-chlorophenyl)-[3-[4-(6,7-difluoroquinazolin-4-yl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
CID 68509311
[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(4-chlorophenyl)methanone
CID 80552612
1-(7-chloroquinazolin-4-yl)piperidin-4-ol
CID 17488821
2-[4-(7-chloroquinazolin-4-yl)piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 87015310
(4-chlorophenyl)-[1-[1-(7-chloroquinazolin-4-yl)-4-hydroxypyrrolidin-3-yl]piperidin-4-yl]methanone
CID 67392969
[4-(7-chloroquinazolin-4-yl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 133314829
(4-chlorophenyl)-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 143256950
N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,4-difluorobenzamide
CID 24829708
[4-(4-chlorophenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylquinazolin-6-yl)methanone
CID 71842499

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(3S)-3-[4-(7-chloroquinazolin-4-yl)piperazin-1-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(3S)-3-[4-(7-chloroquinazolin-4-yl)piperazin-1-yl]pyrrolidin-1-yl]methanone (CID 143257056) is (4-chlorophenyl)-[(3S)-3-[4-(7-chloroquinazolin-4-yl)piperazin-1-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(3S)-3-[4-(7-chloroquinazolin-4-yl)piperazin-1-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(3S)-3-[4-(7-chloroquinazolin-4-yl)piperazin-1-yl]pyrrolidin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CC[C@H](N2CCN(c3ncnc4cc(Cl)ccc34)CC2)C1.
What is the InChIKey of (4-chlorophenyl)-[(3S)-3-[4-(7-chloroquinazolin-4-yl)piperazin-1-yl]pyrrolidin-1-yl]methanone?
The InChIKey is XIHIJUAUQAMDOD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23Cl2N5O/c24-17-3-1-16(2-4-17)23(31)30-8-7-19(14-30)28-9-11-29(12-10-28)22-20-6-5-18(25)13-21(20)26-15-27-22/h1-6,13,15,19H,7-12,14H2/t19-/m0/s1.
What are the key properties of (4-chlorophenyl)-[(3S)-3-[4-(7-chloroquinazolin-4-yl)piperazin-1-yl]pyrrolidin-1-yl]methanone?
(4-chlorophenyl)-[(3S)-3-[4-(7-chloroquinazolin-4-yl)piperazin-1-yl]pyrrolidin-1-yl]methanone has a molecular weight of 456.38 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(3S)-3-[4-(7-chloroquinazolin-4-yl)piperazin-1-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 143257056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).