N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide

C20H20N2O3 — CID 94474507

IUPACN-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESC[C@H]1C[C@@H]1c1ccc(CN(C)C(=O)c2cc3ccccc3c(=O)[nH]2)o1
InChIInChI=1S/C20H20N2O3/c1-12-9-16(12)18-8-7-14(25-18)11-22(2)20(24)17-10-13-5-3-4-6-15(13)19(23)21-17/h3-8,10,12,16H,9,11H2,1-2H3,(H,21,23)/t12-,16-/m0/s1
InChIKeyUJGHPIGKGFDUJP-LRDDRELGSA-N
MW336.39 g/mol
LogP3.52
Rot. Bonds4

About N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide

N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 94474507) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID94474507
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC NameN-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESC[C@H]1C[C@@H]1c1ccc(CN(C)C(=O)c2cc3ccccc3c(=O)[nH]2)o1
InChIInChI=1S/C20H20N2O3/c1-12-9-16(12)18-8-7-14(25-18)11-22(2)20(24)17-10-13-5-3-4-6-15(13)19(23)21-17/h3-8,10,12,16H,9,11H2,1-2H3,(H,21,23)/t12-,16-/m0/s1
InChIKeyUJGHPIGKGFDUJP-LRDDRELGSA-N
XLogP3.52
TPSA66.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide (CID 94474507) is N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide is C[C@H]1C[C@@H]1c1ccc(CN(C)C(=O)c2cc3ccccc3c(=O)[nH]2)o1.
What is the InChIKey of N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is UJGHPIGKGFDUJP-LRDDRELGSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-12-9-16(12)18-8-7-14(25-18)11-22(2)20(24)17-10-13-5-3-4-6-15(13)19(23)21-17/h3-8,10,12,16H,9,11H2,1-2H3,(H,21,23)/t12-,16-/m0/s1.
What are the key properties of N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide?
N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 336.39 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 94474507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).