N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide

C26H28ClN7O — CID 44568014

IUPACN-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
SMILESCc1ccc2c(/N=C(\NC#N)N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3C(C)C)cccc2n1
InChIInChI=1S/C26H28ClN7O/c1-17(2)24-15-33(26(35)31-20-10-8-19(27)9-11-20)13-14-34(24)25(29-16-28)32-23-6-4-5-22-21(23)12-7-18(3)30-22/h4-12,17,24H,13-15H2,1-3H3,(H,29,32)(H,31,35)
InChIKeyGFEGAIGQDNEYPL-UHFFFAOYSA-N
MW490.01 g/mol
LogP5.13
Rot. Bonds3

About N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide

N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide (PubChem CID 44568014) has the molecular formula C26H28ClN7O and a molecular weight of 490.01 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
PubChem CID44568014
Molecular FormulaC26H28ClN7O
Molecular Weight490.01 g/mol
Exact Mass489.20
IUPAC NameN-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
SMILESCc1ccc2c(/N=C(\NC#N)N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3C(C)C)cccc2n1
InChIInChI=1S/C26H28ClN7O/c1-17(2)24-15-33(26(35)31-20-10-8-19(27)9-11-20)13-14-34(24)25(29-16-28)32-23-6-4-5-22-21(23)12-7-18(3)30-22/h4-12,17,24H,13-15H2,1-3H3,(H,29,32)(H,31,35)
InChIKeyGFEGAIGQDNEYPL-UHFFFAOYSA-N
XLogP5.13
TPSA96.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.01
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide (CID 44568014) is N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide is Cc1ccc2c(/N=C(\NC#N)N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3C(C)C)cccc2n1.
What is the InChIKey of N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is GFEGAIGQDNEYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O/c1-17(2)24-15-33(26(35)31-20-10-8-19(27)9-11-20)13-14-34(24)25(29-16-28)32-23-6-4-5-22-21(23)12-7-18(3)30-22/h4-12,17,24H,13-15H2,1-3H3,(H,29,32)(H,31,35).
What are the key properties of N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 490.01 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 44568014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).