2-[4-(1H-isoquinoline-2-carbonyloxy)cyclohexyl]acetic acid

C18H21NO4 — CID 154089409

IUPAC2-[4-(1H-isoquinoline-2-carbonyloxy)cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC(=O)N2C=Cc3ccccc3C2)CC1
InChIInChI=1S/C18H21NO4/c20-17(21)11-13-5-7-16(8-6-13)23-18(22)19-10-9-14-3-1-2-4-15(14)12-19/h1-4,9-10,13,16H,5-8,11-12H2,(H,20,21)
InChIKeyDWFGVASDKGYDCT-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.64
Rot. Bonds3

About 2-[4-(1H-isoquinoline-2-carbonyloxy)cyclohexyl]acetic acid

2-[4-(1H-isoquinoline-2-carbonyloxy)cyclohexyl]acetic acid (PubChem CID 154089409) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[4-(1H-isoquinoline-2-carbonyloxy)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-(1H-isoquinoline-2-carbonyloxy)cyclohexyl]acetic acid
PubChem CID154089409
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name2-[4-(1H-isoquinoline-2-carbonyloxy)cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC(=O)N2C=Cc3ccccc3C2)CC1
InChIInChI=1S/C18H21NO4/c20-17(21)11-13-5-7-16(8-6-13)23-18(22)19-10-9-14-3-1-2-4-15(14)12-19/h1-4,9-10,13,16H,5-8,11-12H2,(H,20,21)
InChIKeyDWFGVASDKGYDCT-UHFFFAOYSA-N
XLogP3.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(1H-isoquinoline-2-carbonyloxy)cyclohexyl]acetic 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 2-[4-(1H-isoquinoline-2-carbonyloxy)cyclohexyl]acetic acid?
The IUPAC name of 2-[4-(1H-isoquinoline-2-carbonyloxy)cyclohexyl]acetic acid (CID 154089409) is 2-[4-(1H-isoquinoline-2-carbonyloxy)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-(1H-isoquinoline-2-carbonyloxy)cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-(1H-isoquinoline-2-carbonyloxy)cyclohexyl]acetic acid is O=C(O)CC1CCC(OC(=O)N2C=Cc3ccccc3C2)CC1.
What is the InChIKey of 2-[4-(1H-isoquinoline-2-carbonyloxy)cyclohexyl]acetic acid?
The InChIKey is DWFGVASDKGYDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c20-17(21)11-13-5-7-16(8-6-13)23-18(22)19-10-9-14-3-1-2-4-15(14)12-19/h1-4,9-10,13,16H,5-8,11-12H2,(H,20,21).
What are the key properties of 2-[4-(1H-isoquinoline-2-carbonyloxy)cyclohexyl]acetic acid?
2-[4-(1H-isoquinoline-2-carbonyloxy)cyclohexyl]acetic acid has a molecular weight of 315.37 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-isoquinoline-2-carbonyloxy)cyclohexyl]acetic acid is sourced from PubChem (CID 154089409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).