1-chloro-N-(1-hydroxy-3-methylpentan-3-yl)isoquinoline-4-carboxamide

C16H19ClN2O2 — CID 106834452

IUPAC1-chloro-N-(1-hydroxy-3-methylpentan-3-yl)isoquinoline-4-carboxamide
SMILESCCC(C)(CCO)NC(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C16H19ClN2O2/c1-3-16(2,8-9-20)19-15(21)13-10-18-14(17)12-7-5-4-6-11(12)13/h4-7,10,20H,3,8-9H2,1-2H3,(H,19,21)
InChIKeyDIEUXCLTMNQGIN-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.17
Rot. Bonds5

About 1-chloro-N-(1-hydroxy-3-methylpentan-3-yl)isoquinoline-4-carboxamide

1-chloro-N-(1-hydroxy-3-methylpentan-3-yl)isoquinoline-4-carboxamide (PubChem CID 106834452) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 1-chloro-N-(1-hydroxy-3-methylpentan-3-yl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(1-hydroxy-3-methylpentan-3-yl)isoquinoline-4-carboxamide
PubChem CID106834452
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name1-chloro-N-(1-hydroxy-3-methylpentan-3-yl)isoquinoline-4-carboxamide
SMILESCCC(C)(CCO)NC(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C16H19ClN2O2/c1-3-16(2,8-9-20)19-15(21)13-10-18-14(17)12-7-5-4-6-11(12)13/h4-7,10,20H,3,8-9H2,1-2H3,(H,19,21)
InChIKeyDIEUXCLTMNQGIN-UHFFFAOYSA-N
XLogP3.17
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N-(3,3-dimethylbutyl)isoquinoline-4-carboxamide
CID 106766411
3-chloro-N-[(3S)-1-hydroxy-3-methylpentan-3-yl]pyridine-4-carboxamide
CID 97340426
2-[(1-hydroxy-3-methylpentan-3-yl)carbamoyl]benzoic acid
CID 106167893
N-(1-hydroxy-3-methylpentan-3-yl)quinoline-5-carboxamide
CID 103946162
1-chloro-N-(1-hydroxypentan-3-yl)isoquinoline-4-carboxamide
CID 106766389
4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)quinoline-2-carboxamide
CID 106166848
2-amino-3-chloro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 106164041
2-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-5-sulfanylbenzamide
CID 106173291
1-chloro-N-(2-ethylbutyl)isoquinoline-4-carboxamide
CID 106766412
4-chloro-2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 110002687
N-(1-hydroxy-3-methylpentan-3-yl)quinoxaline-5-carboxamide
CID 104580990
4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 103945880

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(1-hydroxy-3-methylpentan-3-yl)isoquinoline-4-carboxamide?
The IUPAC name of 1-chloro-N-(1-hydroxy-3-methylpentan-3-yl)isoquinoline-4-carboxamide (CID 106834452) is 1-chloro-N-(1-hydroxy-3-methylpentan-3-yl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-chloro-N-(1-hydroxy-3-methylpentan-3-yl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-chloro-N-(1-hydroxy-3-methylpentan-3-yl)isoquinoline-4-carboxamide is CCC(C)(CCO)NC(=O)c1cnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-N-(1-hydroxy-3-methylpentan-3-yl)isoquinoline-4-carboxamide?
The InChIKey is DIEUXCLTMNQGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-3-16(2,8-9-20)19-15(21)13-10-18-14(17)12-7-5-4-6-11(12)13/h4-7,10,20H,3,8-9H2,1-2H3,(H,19,21).
What are the key properties of 1-chloro-N-(1-hydroxy-3-methylpentan-3-yl)isoquinoline-4-carboxamide?
1-chloro-N-(1-hydroxy-3-methylpentan-3-yl)isoquinoline-4-carboxamide has a molecular weight of 306.79 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(1-hydroxy-3-methylpentan-3-yl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106834452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).