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

C25H30ClN7O — CID 44568011

IUPACN-(4-chlorophenyl)-4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)C1CN(C(=O)Nc2ccc(Cl)cc2)CCN1/C(=N/c1cccc2c1CCNC2)NC#N
InChIInChI=1S/C25H30ClN7O/c1-17(2)23-15-32(25(34)30-20-8-6-19(26)7-9-20)12-13-33(23)24(29-16-27)31-22-5-3-4-18-14-28-11-10-21(18)22/h3-9,17,23,28H,10-15H2,1-2H3,(H,29,31)(H,30,34)
InChIKeyMKYCRVIUKFCFNX-UHFFFAOYSA-N
MW480.02 g/mol
LogP3.92
Rot. Bonds3

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

N-(4-chlorophenyl)-4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide (PubChem CID 44568011) has the molecular formula C25H30ClN7O and a molecular weight of 480.02 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
PubChem CID44568011
Molecular FormulaC25H30ClN7O
Molecular Weight480.02 g/mol
Exact Mass479.22
IUPAC NameN-(4-chlorophenyl)-4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)C1CN(C(=O)Nc2ccc(Cl)cc2)CCN1/C(=N/c1cccc2c1CCNC2)NC#N
InChIInChI=1S/C25H30ClN7O/c1-17(2)23-15-32(25(34)30-20-8-6-19(26)7-9-20)12-13-33(23)24(29-16-27)31-22-5-3-4-18-14-28-11-10-21(18)22/h3-9,17,23,28H,10-15H2,1-2H3,(H,29,31)(H,30,34)
InChIKeyMKYCRVIUKFCFNX-UHFFFAOYSA-N
XLogP3.92
TPSA95.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.02
LogP ≤ 53.92
H-Bond Donors ≤ 53
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'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide (CID 44568011) is N-(4-chlorophenyl)-4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide is CC(C)C1CN(C(=O)Nc2ccc(Cl)cc2)CCN1/C(=N/c1cccc2c1CCNC2)NC#N.
What is the InChIKey of N-(4-chlorophenyl)-4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is MKYCRVIUKFCFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O/c1-17(2)23-15-32(25(34)30-20-8-6-19(26)7-9-20)12-13-33(23)24(29-16-27)31-22-5-3-4-18-14-28-11-10-21(18)22/h3-9,17,23,28H,10-15H2,1-2H3,(H,29,31)(H,30,34).
What are the key properties of N-(4-chlorophenyl)-4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 480.02 g/mol, XLogP of 3.92, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 44568011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).