3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid

C19H22N2O4 — CID 58082125

IUPAC3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid
SMILESCc1cc(C(=O)O)cc2cc(NC3CCC4(CC3)OCCO4)ncc12
InChIInChI=1S/C19H22N2O4/c1-12-8-14(18(22)23)9-13-10-17(20-11-16(12)13)21-15-2-4-19(5-3-15)24-6-7-25-19/h8-11,15H,2-7H2,1H3,(H,20,21)(H,22,23)
InChIKeyHEOXRARLJDBPHH-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.34
Rot. Bonds3

About 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid

3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid (PubChem CID 58082125) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid
PubChem CID58082125
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid
SMILESCc1cc(C(=O)O)cc2cc(NC3CCC4(CC3)OCCO4)ncc12
InChIInChI=1S/C19H22N2O4/c1-12-8-14(18(22)23)9-13-10-17(20-11-16(12)13)21-15-2-4-19(5-3-15)24-6-7-25-19/h8-11,15H,2-7H2,1H3,(H,20,21)(H,22,23)
InChIKeyHEOXRARLJDBPHH-UHFFFAOYSA-N
XLogP3.34
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid?
The IUPAC name of 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid (CID 58082125) is 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid.
What is the SMILES notation for 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid?
The canonical SMILES for 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid is Cc1cc(C(=O)O)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.
What is the InChIKey of 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid?
The InChIKey is HEOXRARLJDBPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-12-8-14(18(22)23)9-13-10-17(20-11-16(12)13)21-15-2-4-19(5-3-15)24-6-7-25-19/h8-11,15H,2-7H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid?
3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid is sourced from PubChem (CID 58082125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).