N-[3-[(5-methoxy-1-oxo-2H-isoquinolin-4-yl)methyl]phenyl]cyclopropanecarboxamide

C21H20N2O3 — CID 20608895

IUPACN-[3-[(5-methoxy-1-oxo-2H-isoquinolin-4-yl)methyl]phenyl]cyclopropanecarboxamide
SMILESCOc1cccc2c(=O)[nH]cc(Cc3cccc(NC(=O)C4CC4)c3)c12
InChIInChI=1S/C21H20N2O3/c1-26-18-7-3-6-17-19(18)15(12-22-21(17)25)10-13-4-2-5-16(11-13)23-20(24)14-8-9-14/h2-7,11-12,14H,8-10H2,1H3,(H,22,25)(H,23,24)
InChIKeySXOPOPFEDHBCQL-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.48
Rot. Bonds5

About N-[3-[(5-methoxy-1-oxo-2H-isoquinolin-4-yl)methyl]phenyl]cyclopropanecarboxamide

N-[3-[(5-methoxy-1-oxo-2H-isoquinolin-4-yl)methyl]phenyl]cyclopropanecarboxamide (PubChem CID 20608895) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is N-[3-[(5-methoxy-1-oxo-2H-isoquinolin-4-yl)methyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[(5-methoxy-1-oxo-2H-isoquinolin-4-yl)methyl]phenyl]cyclopropanecarboxamide
PubChem CID20608895
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC NameN-[3-[(5-methoxy-1-oxo-2H-isoquinolin-4-yl)methyl]phenyl]cyclopropanecarboxamide
SMILESCOc1cccc2c(=O)[nH]cc(Cc3cccc(NC(=O)C4CC4)c3)c12
InChIInChI=1S/C21H20N2O3/c1-26-18-7-3-6-17-19(18)15(12-22-21(17)25)10-13-4-2-5-16(11-13)23-20(24)14-8-9-14/h2-7,11-12,14H,8-10H2,1H3,(H,22,25)(H,23,24)
InChIKeySXOPOPFEDHBCQL-UHFFFAOYSA-N
XLogP3.48
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclopropanecarboxamide
CID 60703389
N-(3-benzyl-4-methoxyphenyl)cyclopentanecarboxamide
CID 27038654
N-[3-[(2-methylpropanoylamino)methyl]phenyl]cyclopropanecarboxamide
CID 17398040
N-[3-[(2-methoxypropanoylamino)methyl]phenyl]cyclopropanecarboxamide
CID 47303341
N-[3-(chloromethyl)phenyl]cyclopropanecarboxamide
CID 114293194
N-[3-[[(4-methoxyphenyl)carbamoylamino]methyl]phenyl]cyclopropanecarboxamide
CID 30940006
1-[2-(1H-indol-3-yl)acetyl]-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 113007464
[3-[2-[[3-(cyclopropanecarbonylamino)phenyl]methylamino]-2-oxoethoxy]-2-formylphenyl]boronic acid
CID 166428787
N-[3-[[[2-(4-butylphenyl)acetyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 24566999
N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 46808204
N-[3-[[(2,5-dimethoxyphenyl)methylamino]methyl]phenyl]cyclobutanecarboxamide
CID 55598977
N-[3-(aminomethyl)phenyl]cyclopropanecarboxamide;hydrochloride
CID 155822223

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-methoxy-1-oxo-2H-isoquinolin-4-yl)methyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[(5-methoxy-1-oxo-2H-isoquinolin-4-yl)methyl]phenyl]cyclopropanecarboxamide (CID 20608895) is N-[3-[(5-methoxy-1-oxo-2H-isoquinolin-4-yl)methyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[(5-methoxy-1-oxo-2H-isoquinolin-4-yl)methyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[(5-methoxy-1-oxo-2H-isoquinolin-4-yl)methyl]phenyl]cyclopropanecarboxamide is COc1cccc2c(=O)[nH]cc(Cc3cccc(NC(=O)C4CC4)c3)c12.
What is the InChIKey of N-[3-[(5-methoxy-1-oxo-2H-isoquinolin-4-yl)methyl]phenyl]cyclopropanecarboxamide?
The InChIKey is SXOPOPFEDHBCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-26-18-7-3-6-17-19(18)15(12-22-21(17)25)10-13-4-2-5-16(11-13)23-20(24)14-8-9-14/h2-7,11-12,14H,8-10H2,1H3,(H,22,25)(H,23,24).
What are the key properties of N-[3-[(5-methoxy-1-oxo-2H-isoquinolin-4-yl)methyl]phenyl]cyclopropanecarboxamide?
N-[3-[(5-methoxy-1-oxo-2H-isoquinolin-4-yl)methyl]phenyl]cyclopropanecarboxamide has a molecular weight of 348.40 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-methoxy-1-oxo-2H-isoquinolin-4-yl)methyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 20608895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).