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

C26H28ClN7O2 — CID 59690148

IUPACN-(4-chlorophenyl)-4-[(NE)-N'-cyano-N-(1-hydroxy-2-methylquinolin-5-ylidene)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
SMILESCc1ccc2/c(=N/C(=N/C#N)N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3C(C)C)cccc-2n1O
InChIInChI=1S/C26H28ClN7O2/c1-17(2)24-15-32(26(35)30-20-10-8-19(27)9-11-20)13-14-33(24)25(29-16-28)31-22-5-4-6-23-21(22)12-7-18(3)34(23)36/h4-12,17,24,36H,13-15H2,1-3H3,(H,30,35)/b29-25-,31-22+
InChIKeyDIQWSCBMKXLXNR-OMUTUGNLSA-N
MW506.01 g/mol
LogP4.40
Rot. Bonds2

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

N-(4-chlorophenyl)-4-[(NE)-N'-cyano-N-(1-hydroxy-2-methylquinolin-5-ylidene)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide (PubChem CID 59690148) has the molecular formula C26H28ClN7O2 and a molecular weight of 506.01 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[(NE)-N'-cyano-N-(1-hydroxy-2-methylquinolin-5-ylidene)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[(NE)-N'-cyano-N-(1-hydroxy-2-methylquinolin-5-ylidene)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
PubChem CID59690148
Molecular FormulaC26H28ClN7O2
Molecular Weight506.01 g/mol
Exact Mass505.20
IUPAC NameN-(4-chlorophenyl)-4-[(NE)-N'-cyano-N-(1-hydroxy-2-methylquinolin-5-ylidene)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
SMILESCc1ccc2/c(=N/C(=N/C#N)N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3C(C)C)cccc-2n1O
InChIInChI=1S/C26H28ClN7O2/c1-17(2)24-15-32(26(35)30-20-10-8-19(27)9-11-20)13-14-33(24)25(29-16-28)31-22-5-4-6-23-21(22)12-7-18(3)34(23)36/h4-12,17,24,36H,13-15H2,1-3H3,(H,30,35)/b29-25-,31-22+
InChIKeyDIQWSCBMKXLXNR-OMUTUGNLSA-N
XLogP4.40
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.01
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[(NE)-N'-cyano-N-(1-hydroxy-2-methylquinolin-5-ylidene)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[(NE)-N'-cyano-N-(1-hydroxy-2-methylquinolin-5-ylidene)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide (CID 59690148) is N-(4-chlorophenyl)-4-[(NE)-N'-cyano-N-(1-hydroxy-2-methylquinolin-5-ylidene)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[(NE)-N'-cyano-N-(1-hydroxy-2-methylquinolin-5-ylidene)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[(NE)-N'-cyano-N-(1-hydroxy-2-methylquinolin-5-ylidene)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide is Cc1ccc2/c(=N/C(=N/C#N)N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3C(C)C)cccc-2n1O.
What is the InChIKey of N-(4-chlorophenyl)-4-[(NE)-N'-cyano-N-(1-hydroxy-2-methylquinolin-5-ylidene)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is DIQWSCBMKXLXNR-OMUTUGNLSA-N. The full InChI is InChI=1S/C26H28ClN7O2/c1-17(2)24-15-32(26(35)30-20-10-8-19(27)9-11-20)13-14-33(24)25(29-16-28)31-22-5-4-6-23-21(22)12-7-18(3)34(23)36/h4-12,17,24,36H,13-15H2,1-3H3,(H,30,35)/b29-25-,31-22+.
What are the key properties of N-(4-chlorophenyl)-4-[(NE)-N'-cyano-N-(1-hydroxy-2-methylquinolin-5-ylidene)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[(NE)-N'-cyano-N-(1-hydroxy-2-methylquinolin-5-ylidene)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 506.01 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[(NE)-N'-cyano-N-(1-hydroxy-2-methylquinolin-5-ylidene)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 59690148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).