[1-chloro-3-(cyclopropylcarbamoyl)isoquinolin-4-yl] formate

C14H11ClN2O3 — CID 89124147

IUPAC[1-chloro-3-(cyclopropylcarbamoyl)isoquinolin-4-yl] formate
SMILESO=COc1c(C(=O)NC2CC2)nc(Cl)c2ccccc12
InChIInChI=1S/C14H11ClN2O3/c15-13-10-4-2-1-3-9(10)12(20-7-18)11(17-13)14(19)16-8-5-6-8/h1-4,7-8H,5-6H2,(H,16,19)
InChIKeyNCBSLIWQJSCTGB-UHFFFAOYSA-N
MW290.71 g/mol
LogP2.32
Rot. Bonds4

About [1-chloro-3-(cyclopropylcarbamoyl)isoquinolin-4-yl] formate

[1-chloro-3-(cyclopropylcarbamoyl)isoquinolin-4-yl] formate (PubChem CID 89124147) has the molecular formula C14H11ClN2O3 and a molecular weight of 290.71 g/mol. Its IUPAC name is [1-chloro-3-(cyclopropylcarbamoyl)isoquinolin-4-yl] formate.

Molecular Properties

Compound Name[1-chloro-3-(cyclopropylcarbamoyl)isoquinolin-4-yl] formate
PubChem CID89124147
Molecular FormulaC14H11ClN2O3
Molecular Weight290.71 g/mol
Exact Mass290.05
IUPAC Name[1-chloro-3-(cyclopropylcarbamoyl)isoquinolin-4-yl] formate
SMILESO=COc1c(C(=O)NC2CC2)nc(Cl)c2ccccc12
InChIInChI=1S/C14H11ClN2O3/c15-13-10-4-2-1-3-9(10)12(20-7-18)11(17-13)14(19)16-8-5-6-8/h1-4,7-8H,5-6H2,(H,16,19)
InChIKeyNCBSLIWQJSCTGB-UHFFFAOYSA-N
XLogP2.32
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-chloro-N-cyclopropyl-4-hydroxyisoquinoline-3-carboxamide
CID 87190263
N-cycloheptyl-2-methylquinazoline-4-carboxamide
CID 110702850
2-amino-N-cyclohexylquinazoline-4-carboxamide
CID 24749596
N-cyclopentyl-2-oxo-1H-quinazoline-4-carboxamide
CID 110702489
1-chloro-N-(1-oxothian-4-yl)isoquinoline-4-carboxamide
CID 106766369
N-[4-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide
CID 167956409
4-chloro-N-cyclopentylthieno[3,2-c]quinoline-2-carboxamide
CID 6622571
2-[(4-chlorophthalazin-1-yl)amino]-N-cyclopropylacetamide
CID 62141548
2-chloro-N-(3-formylcyclopentyl)benzamide
CID 174874670
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-cyclopropylphthalazine-1-carboxamide
CID 42690921
5-(2-chlorophenyl)-N-(4-hydroxycyclohexyl)-1,3-oxazole-4-carboxamide
CID 111462853
N-(4-hydroxycyclohexyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2677364

Frequently Asked Questions

What is the IUPAC name of [1-chloro-3-(cyclopropylcarbamoyl)isoquinolin-4-yl] formate?
The IUPAC name of [1-chloro-3-(cyclopropylcarbamoyl)isoquinolin-4-yl] formate (CID 89124147) is [1-chloro-3-(cyclopropylcarbamoyl)isoquinolin-4-yl] formate.
What is the SMILES notation for [1-chloro-3-(cyclopropylcarbamoyl)isoquinolin-4-yl] formate?
The canonical SMILES for [1-chloro-3-(cyclopropylcarbamoyl)isoquinolin-4-yl] formate is O=COc1c(C(=O)NC2CC2)nc(Cl)c2ccccc12.
What is the InChIKey of [1-chloro-3-(cyclopropylcarbamoyl)isoquinolin-4-yl] formate?
The InChIKey is NCBSLIWQJSCTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3/c15-13-10-4-2-1-3-9(10)12(20-7-18)11(17-13)14(19)16-8-5-6-8/h1-4,7-8H,5-6H2,(H,16,19).
What are the key properties of [1-chloro-3-(cyclopropylcarbamoyl)isoquinolin-4-yl] formate?
[1-chloro-3-(cyclopropylcarbamoyl)isoquinolin-4-yl] formate has a molecular weight of 290.71 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-3-(cyclopropylcarbamoyl)isoquinolin-4-yl] formate is sourced from PubChem (CID 89124147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).