[(3S)-3-[4-(6-chloroisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-1-yl]-(4-chlorophenyl)methanone

C24H24Cl2N4O — CID 143257075

IUPAC[(3S)-3-[4-(6-chloroisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-1-yl]-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1CC[C@H](N2CCN(c3nccc4cc(Cl)ccc34)CC2)C1
InChIInChI=1S/C24H24Cl2N4O/c25-19-3-1-17(2-4-19)24(31)30-10-8-21(16-30)28-11-13-29(14-12-28)23-22-6-5-20(26)15-18(22)7-9-27-23/h1-7,9,15,21H,8,10-14,16H2/t21-/m0/s1
InChIKeyBCDFHQHMEBYLTM-NRFANRHFSA-N
MW455.39 g/mol
LogP4.58
Rot. Bonds3

About [(3S)-3-[4-(6-chloroisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-1-yl]-(4-chlorophenyl)methanone

[(3S)-3-[4-(6-chloroisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-1-yl]-(4-chlorophenyl)methanone (PubChem CID 143257075) has the molecular formula C24H24Cl2N4O and a molecular weight of 455.39 g/mol. Its IUPAC name is [(3S)-3-[4-(6-chloroisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-1-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[4-(6-chloroisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-1-yl]-(4-chlorophenyl)methanone
PubChem CID143257075
Molecular FormulaC24H24Cl2N4O
Molecular Weight455.39 g/mol
Exact Mass454.13
IUPAC Name[(3S)-3-[4-(6-chloroisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-1-yl]-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1CC[C@H](N2CCN(c3nccc4cc(Cl)ccc34)CC2)C1
InChIInChI=1S/C24H24Cl2N4O/c25-19-3-1-17(2-4-19)24(31)30-10-8-21(16-30)28-11-13-29(14-12-28)23-22-6-5-20(26)15-18(22)7-9-27-23/h1-7,9,15,21H,8,10-14,16H2/t21-/m0/s1
InChIKeyBCDFHQHMEBYLTM-NRFANRHFSA-N
XLogP4.58
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)-[(3S)-3-[4-(7-chloroquinazolin-4-yl)piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 143257056
(4-chlorophenyl)-[(3S)-3-[4-(7-methylquinolin-4-yl)piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 143257021
[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(4-chlorophenyl)methanone
CID 80552612
(4-chlorophenyl)-[4-(1-pyrazin-2-ylpyrrolidin-3-yl)piperazin-1-yl]methanone
CID 143256088
(4-chlorophenyl)-[4-(4-hydroxy-1-isoquinolin-1-ylpyrrolidin-3-yl)piperazin-1-yl]methanone
CID 66967931
(4-chlorophenyl)-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 143256950
[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 131908612
tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate
CID 176901250
N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide
CID 68881620
(3-aminopyrrolidin-1-yl)-(4-chlorophenyl)methanone
CID 59657899
[5-chloro-2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]urea
CID 123301688
[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 80553795

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-(6-chloroisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-1-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [(3S)-3-[4-(6-chloroisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-1-yl]-(4-chlorophenyl)methanone (CID 143257075) is [(3S)-3-[4-(6-chloroisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-1-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [(3S)-3-[4-(6-chloroisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-1-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [(3S)-3-[4-(6-chloroisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-1-yl]-(4-chlorophenyl)methanone is O=C(c1ccc(Cl)cc1)N1CC[C@H](N2CCN(c3nccc4cc(Cl)ccc34)CC2)C1.
What is the InChIKey of [(3S)-3-[4-(6-chloroisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-1-yl]-(4-chlorophenyl)methanone?
The InChIKey is BCDFHQHMEBYLTM-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24Cl2N4O/c25-19-3-1-17(2-4-19)24(31)30-10-8-21(16-30)28-11-13-29(14-12-28)23-22-6-5-20(26)15-18(22)7-9-27-23/h1-7,9,15,21H,8,10-14,16H2/t21-/m0/s1.
What are the key properties of [(3S)-3-[4-(6-chloroisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-1-yl]-(4-chlorophenyl)methanone?
[(3S)-3-[4-(6-chloroisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-1-yl]-(4-chlorophenyl)methanone has a molecular weight of 455.39 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[4-(6-chloroisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-1-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 143257075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).