N-[7-[5-[N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide

C25H28N4O2 — CID 123143625

IUPACN-[7-[5-[N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCc1ccc(/C(N)=N/C(C)(C)CO)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C25H28N4O2/c1-15-4-5-19(23(26)29-25(2,3)14-30)11-21(15)18-9-8-17-12-22(27-13-20(17)10-18)28-24(31)16-6-7-16/h4-5,8-13,16,30H,6-7,14H2,1-3H3,(H2,26,29)(H,27,28,31)
InChIKeyHIEPGTKHSGVROF-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.03
Rot. Bonds6

About N-[7-[5-[N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide

N-[7-[5-[N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide (PubChem CID 123143625) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[7-[5-[N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-[5-[N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
PubChem CID123143625
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC NameN-[7-[5-[N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCc1ccc(/C(N)=N/C(C)(C)CO)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C25H28N4O2/c1-15-4-5-19(23(26)29-25(2,3)14-30)11-21(15)18-9-8-17-12-22(27-13-20(17)10-18)28-24(31)16-6-7-16/h4-5,8-13,16,30H,6-7,14H2,1-3H3,(H2,26,29)(H,27,28,31)
InChIKeyHIEPGTKHSGVROF-UHFFFAOYSA-N
XLogP4.03
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[7-[5-[N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-[5-[N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide (CID 123143625) is N-[7-[5-[N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-[5-[N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-[5-[N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide is Cc1ccc(/C(N)=N/C(C)(C)CO)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of N-[7-[5-[N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The InChIKey is HIEPGTKHSGVROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-15-4-5-19(23(26)29-25(2,3)14-30)11-21(15)18-9-8-17-12-22(27-13-20(17)10-18)28-24(31)16-6-7-16/h4-5,8-13,16,30H,6-7,14H2,1-3H3,(H2,26,29)(H,27,28,31).
What are the key properties of N-[7-[5-[N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
N-[7-[5-[N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide has a molecular weight of 416.53 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[5-[N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 123143625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).