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

C25H27ClN8O — CID 59689938

IUPACN-(4-chlorophenyl)-4-[N-cyano-N'-(3-methylcinnolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
SMILESCc1cc2c(/N=C(\NC#N)N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3C(C)C)cccc2nn1
InChIInChI=1S/C25H27ClN8O/c1-16(2)23-14-33(25(35)29-19-9-7-18(26)8-10-19)11-12-34(23)24(28-15-27)30-21-5-4-6-22-20(21)13-17(3)31-32-22/h4-10,13,16,23H,11-12,14H2,1-3H3,(H,28,30)(H,29,35)
InChIKeyDONQTAOKSHCNGJ-UHFFFAOYSA-N
MW491.00 g/mol
LogP4.52
Rot. Bonds3

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

N-(4-chlorophenyl)-4-[N-cyano-N'-(3-methylcinnolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide (PubChem CID 59689938) has the molecular formula C25H27ClN8O and a molecular weight of 491.00 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[N-cyano-N'-(3-methylcinnolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[N-cyano-N'-(3-methylcinnolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
PubChem CID59689938
Molecular FormulaC25H27ClN8O
Molecular Weight491.00 g/mol
Exact Mass490.20
IUPAC NameN-(4-chlorophenyl)-4-[N-cyano-N'-(3-methylcinnolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
SMILESCc1cc2c(/N=C(\NC#N)N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3C(C)C)cccc2nn1
InChIInChI=1S/C25H27ClN8O/c1-16(2)23-14-33(25(35)29-19-9-7-18(26)8-10-19)11-12-34(23)24(28-15-27)30-21-5-4-6-22-20(21)13-17(3)31-32-22/h4-10,13,16,23H,11-12,14H2,1-3H3,(H,28,30)(H,29,35)
InChIKeyDONQTAOKSHCNGJ-UHFFFAOYSA-N
XLogP4.52
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.00
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-(3-methylcinnolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[N-cyano-N'-(3-methylcinnolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide (CID 59689938) is N-(4-chlorophenyl)-4-[N-cyano-N'-(3-methylcinnolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[N-cyano-N'-(3-methylcinnolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[N-cyano-N'-(3-methylcinnolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide is Cc1cc2c(/N=C(\NC#N)N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3C(C)C)cccc2nn1.
What is the InChIKey of N-(4-chlorophenyl)-4-[N-cyano-N'-(3-methylcinnolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is DONQTAOKSHCNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O/c1-16(2)23-14-33(25(35)29-19-9-7-18(26)8-10-19)11-12-34(23)24(28-15-27)30-21-5-4-6-22-20(21)13-17(3)31-32-22/h4-10,13,16,23H,11-12,14H2,1-3H3,(H,28,30)(H,29,35).
What are the key properties of N-(4-chlorophenyl)-4-[N-cyano-N'-(3-methylcinnolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[N-cyano-N'-(3-methylcinnolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 491.00 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[N-cyano-N'-(3-methylcinnolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 59689938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).