N-[7-[6-(hydroxymethyl)-4-methyl-1,2-dihydropyridin-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide

C20H21N3O2 — CID 129169972

IUPACN-[7-[6-(hydroxymethyl)-4-methyl-1,2-dihydropyridin-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCC1=C(c2ccc3cc(NC(=O)C4CC4)ncc3c2)CNC(CO)=C1
InChIInChI=1S/C20H21N3O2/c1-12-6-17(11-24)21-10-18(12)15-5-4-14-8-19(22-9-16(14)7-15)23-20(25)13-2-3-13/h4-9,13,21,24H,2-3,10-11H2,1H3,(H,22,23,25)
InChIKeyWGKPBEBKNAKRQQ-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.84
Rot. Bonds4

About N-[7-[6-(hydroxymethyl)-4-methyl-1,2-dihydropyridin-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide

N-[7-[6-(hydroxymethyl)-4-methyl-1,2-dihydropyridin-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide (PubChem CID 129169972) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-[7-[6-(hydroxymethyl)-4-methyl-1,2-dihydropyridin-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-[6-(hydroxymethyl)-4-methyl-1,2-dihydropyridin-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide
PubChem CID129169972
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC NameN-[7-[6-(hydroxymethyl)-4-methyl-1,2-dihydropyridin-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCC1=C(c2ccc3cc(NC(=O)C4CC4)ncc3c2)CNC(CO)=C1
InChIInChI=1S/C20H21N3O2/c1-12-6-17(11-24)21-10-18(12)15-5-4-14-8-19(22-9-16(14)7-15)23-20(25)13-2-3-13/h4-9,13,21,24H,2-3,10-11H2,1H3,(H,22,23,25)
InChIKeyWGKPBEBKNAKRQQ-UHFFFAOYSA-N
XLogP2.84
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[7-[6-(hydroxymethyl)-4-methyl-1,2-dihydropyridin-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-[6-(hydroxymethyl)-4-methyl-1,2-dihydropyridin-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide (CID 129169972) is N-[7-[6-(hydroxymethyl)-4-methyl-1,2-dihydropyridin-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-[6-(hydroxymethyl)-4-methyl-1,2-dihydropyridin-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-[6-(hydroxymethyl)-4-methyl-1,2-dihydropyridin-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide is CC1=C(c2ccc3cc(NC(=O)C4CC4)ncc3c2)CNC(CO)=C1.
What is the InChIKey of N-[7-[6-(hydroxymethyl)-4-methyl-1,2-dihydropyridin-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide?
The InChIKey is WGKPBEBKNAKRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-12-6-17(11-24)21-10-18(12)15-5-4-14-8-19(22-9-16(14)7-15)23-20(25)13-2-3-13/h4-9,13,21,24H,2-3,10-11H2,1H3,(H,22,23,25).
What are the key properties of N-[7-[6-(hydroxymethyl)-4-methyl-1,2-dihydropyridin-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide?
N-[7-[6-(hydroxymethyl)-4-methyl-1,2-dihydropyridin-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide has a molecular weight of 335.41 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[6-(hydroxymethyl)-4-methyl-1,2-dihydropyridin-3-yl]isoquinolin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 129169972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).