4-(7-chloroquinolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide

C20H18ClN5O3 — CID 134142480

IUPAC4-(7-chloroquinolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C20H18ClN5O3/c21-14-1-6-17-18(13-14)22-8-7-19(17)24-9-11-25(12-10-24)20(27)23-15-2-4-16(5-3-15)26(28)29/h1-8,13H,9-12H2,(H,23,27)
InChIKeyKYDBABCTUXJUFW-UHFFFAOYSA-N
MW411.85 g/mol
LogP4.15
Rot. Bonds3

About 4-(7-chloroquinolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide

4-(7-chloroquinolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide (PubChem CID 134142480) has the molecular formula C20H18ClN5O3 and a molecular weight of 411.85 g/mol. Its IUPAC name is 4-(7-chloroquinolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(7-chloroquinolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide
PubChem CID134142480
Molecular FormulaC20H18ClN5O3
Molecular Weight411.85 g/mol
Exact Mass411.11
IUPAC Name4-(7-chloroquinolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C20H18ClN5O3/c21-14-1-6-17-18(13-14)22-8-7-19(17)24-9-11-25(12-10-24)20(27)23-15-2-4-16(5-3-15)26(28)29/h1-8,13H,9-12H2,(H,23,27)
InChIKeyKYDBABCTUXJUFW-UHFFFAOYSA-N
XLogP4.15
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(7-chloroquinolin-4-yl)-N-pyridin-4-ylpiperazine-1-carboxamide
CID 21101797
7-chloro-4-[4-(2-nitrophenyl)piperazin-1-yl]quinoline
CID 26452830
[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2964859
2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-2-oxoacetamide
CID 46227121
1,9-bis[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]nonane-1,9-dione
CID 10748618
4-[(4-chlorophenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 17299501
5-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
CID 10816810
[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 57389219
4-(4-chloro-2-nitrophenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 55411358
4-[7-chloro-2-[(4-methylphenyl)carbamoylamino]quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 21101709
1-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]hexan-1-one
CID 57389220
N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-5-nitrofuran-2-carboxamide
CID 24830844

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloroquinolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(7-chloroquinolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide (CID 134142480) is 4-(7-chloroquinolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(7-chloroquinolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(7-chloroquinolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of 4-(7-chloroquinolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is KYDBABCTUXJUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3/c21-14-1-6-17-18(13-14)22-8-7-19(17)24-9-11-25(12-10-24)20(27)23-15-2-4-16(5-3-15)26(28)29/h1-8,13H,9-12H2,(H,23,27).
What are the key properties of 4-(7-chloroquinolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide?
4-(7-chloroquinolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 411.85 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloroquinolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 134142480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).