N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-(2-cyclohexyl-2-oxoethyl)pyrazine-2-carboxamide

C25H28ClN5O2 — CID 45272787

IUPACN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-(2-cyclohexyl-2-oxoethyl)pyrazine-2-carboxamide
SMILESO=C(CN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)c1cnccn1)C1CCCCC1
InChIInChI=1S/C25H28ClN5O2/c26-19-7-8-20-21(9-11-29-22(20)15-19)28-10-4-14-31(25(33)23-16-27-12-13-30-23)17-24(32)18-5-2-1-3-6-18/h7-9,11-13,15-16,18H,1-6,10,14,17H2,(H,28,29)
InChIKeyZSXDQAFGVWJQSZ-UHFFFAOYSA-N
MW465.99 g/mol
LogP4.77
Rot. Bonds9

About N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-(2-cyclohexyl-2-oxoethyl)pyrazine-2-carboxamide

N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-(2-cyclohexyl-2-oxoethyl)pyrazine-2-carboxamide (PubChem CID 45272787) has the molecular formula C25H28ClN5O2 and a molecular weight of 465.99 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-(2-cyclohexyl-2-oxoethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-(2-cyclohexyl-2-oxoethyl)pyrazine-2-carboxamide
PubChem CID45272787
Molecular FormulaC25H28ClN5O2
Molecular Weight465.99 g/mol
Exact Mass465.19
IUPAC NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-(2-cyclohexyl-2-oxoethyl)pyrazine-2-carboxamide
SMILESO=C(CN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)c1cnccn1)C1CCCCC1
InChIInChI=1S/C25H28ClN5O2/c26-19-7-8-20-21(9-11-29-22(20)15-19)28-10-4-14-31(25(33)23-16-27-12-13-30-23)17-24(32)18-5-2-1-3-6-18/h7-9,11-13,15-16,18H,1-6,10,14,17H2,(H,28,29)
InChIKeyZSXDQAFGVWJQSZ-UHFFFAOYSA-N
XLogP4.77
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-(2-cyclohexyl-2-oxoethyl)pyrazine-2-carboxamide?
The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-(2-cyclohexyl-2-oxoethyl)pyrazine-2-carboxamide (CID 45272787) is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-(2-cyclohexyl-2-oxoethyl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-(2-cyclohexyl-2-oxoethyl)pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-(2-cyclohexyl-2-oxoethyl)pyrazine-2-carboxamide is O=C(CN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)c1cnccn1)C1CCCCC1.
What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-(2-cyclohexyl-2-oxoethyl)pyrazine-2-carboxamide?
The InChIKey is ZSXDQAFGVWJQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2/c26-19-7-8-20-21(9-11-29-22(20)15-19)28-10-4-14-31(25(33)23-16-27-12-13-30-23)17-24(32)18-5-2-1-3-6-18/h7-9,11-13,15-16,18H,1-6,10,14,17H2,(H,28,29).
What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-(2-cyclohexyl-2-oxoethyl)pyrazine-2-carboxamide?
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-(2-cyclohexyl-2-oxoethyl)pyrazine-2-carboxamide has a molecular weight of 465.99 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-(2-cyclohexyl-2-oxoethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 45272787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).