N-[(E)-isoquinolin-5-ylmethylideneamino]-2-methyl-2-(4-piperazin-1-ylphenyl)cyclopropane-1-carboxamide

C25H27N5O — CID 46183034

IUPACN-[(E)-isoquinolin-5-ylmethylideneamino]-2-methyl-2-(4-piperazin-1-ylphenyl)cyclopropane-1-carboxamide
SMILESCC1(c2ccc(N3CCNCC3)cc2)CC1C(=O)N/N=C/c1cccc2cnccc12
InChIInChI=1S/C25H27N5O/c1-25(20-5-7-21(8-6-20)30-13-11-26-12-14-30)15-23(25)24(31)29-28-17-19-4-2-3-18-16-27-10-9-22(18)19/h2-10,16-17,23,26H,11-15H2,1H3,(H,29,31)/b28-17+
InChIKeyYXRLZWIYONNDHP-OGLMXYFKSA-N
MW413.53 g/mol
LogP3.07
Rot. Bonds5

About N-[(E)-isoquinolin-5-ylmethylideneamino]-2-methyl-2-(4-piperazin-1-ylphenyl)cyclopropane-1-carboxamide

N-[(E)-isoquinolin-5-ylmethylideneamino]-2-methyl-2-(4-piperazin-1-ylphenyl)cyclopropane-1-carboxamide (PubChem CID 46183034) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is N-[(E)-isoquinolin-5-ylmethylideneamino]-2-methyl-2-(4-piperazin-1-ylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-isoquinolin-5-ylmethylideneamino]-2-methyl-2-(4-piperazin-1-ylphenyl)cyclopropane-1-carboxamide
PubChem CID46183034
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC NameN-[(E)-isoquinolin-5-ylmethylideneamino]-2-methyl-2-(4-piperazin-1-ylphenyl)cyclopropane-1-carboxamide
SMILESCC1(c2ccc(N3CCNCC3)cc2)CC1C(=O)N/N=C/c1cccc2cnccc12
InChIInChI=1S/C25H27N5O/c1-25(20-5-7-21(8-6-20)30-13-11-26-12-14-30)15-23(25)24(31)29-28-17-19-4-2-3-18-16-27-10-9-22(18)19/h2-10,16-17,23,26H,11-15H2,1H3,(H,29,31)/b28-17+
InChIKeyYXRLZWIYONNDHP-OGLMXYFKSA-N
XLogP3.07
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-isoquinolin-5-ylmethylideneamino]-2-methyl-2-(4-piperazin-1-ylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(E)-isoquinolin-5-ylmethylideneamino]-2-methyl-2-(4-piperazin-1-ylphenyl)cyclopropane-1-carboxamide (CID 46183034) is N-[(E)-isoquinolin-5-ylmethylideneamino]-2-methyl-2-(4-piperazin-1-ylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(E)-isoquinolin-5-ylmethylideneamino]-2-methyl-2-(4-piperazin-1-ylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(E)-isoquinolin-5-ylmethylideneamino]-2-methyl-2-(4-piperazin-1-ylphenyl)cyclopropane-1-carboxamide is CC1(c2ccc(N3CCNCC3)cc2)CC1C(=O)N/N=C/c1cccc2cnccc12.
What is the InChIKey of N-[(E)-isoquinolin-5-ylmethylideneamino]-2-methyl-2-(4-piperazin-1-ylphenyl)cyclopropane-1-carboxamide?
The InChIKey is YXRLZWIYONNDHP-OGLMXYFKSA-N. The full InChI is InChI=1S/C25H27N5O/c1-25(20-5-7-21(8-6-20)30-13-11-26-12-14-30)15-23(25)24(31)29-28-17-19-4-2-3-18-16-27-10-9-22(18)19/h2-10,16-17,23,26H,11-15H2,1H3,(H,29,31)/b28-17+.
What are the key properties of N-[(E)-isoquinolin-5-ylmethylideneamino]-2-methyl-2-(4-piperazin-1-ylphenyl)cyclopropane-1-carboxamide?
N-[(E)-isoquinolin-5-ylmethylideneamino]-2-methyl-2-(4-piperazin-1-ylphenyl)cyclopropane-1-carboxamide has a molecular weight of 413.53 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-isoquinolin-5-ylmethylideneamino]-2-methyl-2-(4-piperazin-1-ylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 46183034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).