[4-[2-(isoquinolin-6-ylamino)-2-oxoethyl]phenyl]methyl formate

C19H16N2O3 — CID 145314427

IUPAC[4-[2-(isoquinolin-6-ylamino)-2-oxoethyl]phenyl]methyl formate
SMILESO=COCc1ccc(CC(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C19H16N2O3/c22-13-24-12-15-3-1-14(2-4-15)9-19(23)21-18-6-5-17-11-20-8-7-16(17)10-18/h1-8,10-11,13H,9,12H2,(H,21,23)
InChIKeyRIPOMCCKVXXGCQ-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.09
Rot. Bonds6

About [4-[2-(isoquinolin-6-ylamino)-2-oxoethyl]phenyl]methyl formate

[4-[2-(isoquinolin-6-ylamino)-2-oxoethyl]phenyl]methyl formate (PubChem CID 145314427) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is [4-[2-(isoquinolin-6-ylamino)-2-oxoethyl]phenyl]methyl formate.

Molecular Properties

Compound Name[4-[2-(isoquinolin-6-ylamino)-2-oxoethyl]phenyl]methyl formate
PubChem CID145314427
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name[4-[2-(isoquinolin-6-ylamino)-2-oxoethyl]phenyl]methyl formate
SMILESO=COCc1ccc(CC(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C19H16N2O3/c22-13-24-12-15-3-1-14(2-4-15)9-19(23)21-18-6-5-17-11-20-8-7-16(17)10-18/h1-8,10-11,13H,9,12H2,(H,21,23)
InChIKeyRIPOMCCKVXXGCQ-UHFFFAOYSA-N
XLogP3.09
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

isoquinolin-7-ylmethyl formate
CID 175541749
N-isoquinolin-6-ylbutanamide
CID 118007953
N-isoquinolin-6-yl-3-phenylpropanamide
CID 24999503
N-isoquinolin-6-ylpropanamide;dihydrochloride
CID 66599624
3-amino-N-isoquinolin-6-ylpropanamide;ethane
CID 153349000
N-isoquinolin-6-yl-2-[4-(methoxymethyl)phenyl]cyclopropane-1-carboxamide
CID 146436490
ethyl N-isoquinolin-6-ylcarbamate
CID 22674074
N-isoquinolin-6-yl-2-piperidin-1-ylacetamide
CID 134249863
2-[(3-fluorophenyl)methylamino]-N-isoquinolin-6-ylacetamide
CID 24998256
2-isoquinolin-6-ylacetic acid
CID 19098542
2-[benzyl(chloro)amino]-N-isoquinolin-6-ylacetamide
CID 122553534
N-(4-methoxyphenyl)-2-pyridin-4-ylacetamide
CID 110697333

Frequently Asked Questions

What is the IUPAC name of [4-[2-(isoquinolin-6-ylamino)-2-oxoethyl]phenyl]methyl formate?
The IUPAC name of [4-[2-(isoquinolin-6-ylamino)-2-oxoethyl]phenyl]methyl formate (CID 145314427) is [4-[2-(isoquinolin-6-ylamino)-2-oxoethyl]phenyl]methyl formate.
What is the SMILES notation for [4-[2-(isoquinolin-6-ylamino)-2-oxoethyl]phenyl]methyl formate?
The canonical SMILES for [4-[2-(isoquinolin-6-ylamino)-2-oxoethyl]phenyl]methyl formate is O=COCc1ccc(CC(=O)Nc2ccc3cnccc3c2)cc1.
What is the InChIKey of [4-[2-(isoquinolin-6-ylamino)-2-oxoethyl]phenyl]methyl formate?
The InChIKey is RIPOMCCKVXXGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c22-13-24-12-15-3-1-14(2-4-15)9-19(23)21-18-6-5-17-11-20-8-7-16(17)10-18/h1-8,10-11,13H,9,12H2,(H,21,23).
What are the key properties of [4-[2-(isoquinolin-6-ylamino)-2-oxoethyl]phenyl]methyl formate?
[4-[2-(isoquinolin-6-ylamino)-2-oxoethyl]phenyl]methyl formate has a molecular weight of 320.35 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(isoquinolin-6-ylamino)-2-oxoethyl]phenyl]methyl formate is sourced from PubChem (CID 145314427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).