[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone

C24H24ClN5O3 — CID 2964859

IUPAC[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C24H24ClN5O3/c25-18-4-5-19-20(16-18)26-8-7-21(19)28-11-13-29(14-12-28)24(31)17-3-6-22(23(15-17)30(32)33)27-9-1-2-10-27/h3-8,15-16H,1-2,9-14H2
InChIKeyYXGYLWSJRHXBSA-UHFFFAOYSA-N
MW465.94 g/mol
LogP4.36
Rot. Bonds4

About [4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone

[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone (PubChem CID 2964859) has the molecular formula C24H24ClN5O3 and a molecular weight of 465.94 g/mol. Its IUPAC name is [4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
PubChem CID2964859
Molecular FormulaC24H24ClN5O3
Molecular Weight465.94 g/mol
Exact Mass465.16
IUPAC Name[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C24H24ClN5O3/c25-18-4-5-19-20(16-18)26-8-7-21(19)28-11-13-29(14-12-28)24(31)17-3-6-22(23(15-17)30(32)33)27-9-1-2-10-27/h3-8,15-16H,1-2,9-14H2
InChIKeyYXGYLWSJRHXBSA-UHFFFAOYSA-N
XLogP4.36
TPSA82.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-chloro-4-[4-(2-nitrophenyl)piperazin-1-yl]quinoline
CID 26452830
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 3661384
[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 57389219
3H-benzimidazol-5-yl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808577
(3-nitro-4-pyrrolidin-1-ylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023060
[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 4000572
4-(7-chloroquinolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 134142480
[4-(azepan-1-yl)-3-nitrophenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779380
(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2898402
2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-2-oxoacetamide
CID 46227121
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 7494443

Frequently Asked Questions

What is the IUPAC name of [4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The IUPAC name of [4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone (CID 2964859) is [4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone.
What is the SMILES notation for [4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The canonical SMILES for [4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone is O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of [4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The InChIKey is YXGYLWSJRHXBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O3/c25-18-4-5-19-20(16-18)26-8-7-21(19)28-11-13-29(14-12-28)24(31)17-3-6-22(23(15-17)30(32)33)27-9-1-2-10-27/h3-8,15-16H,1-2,9-14H2.
What are the key properties of [4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone has a molecular weight of 465.94 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone is sourced from PubChem (CID 2964859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).