3-hydroxy-2-phenylmethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one

C22H22N2O4 — CID 137052482

IUPAC3-hydroxy-2-phenylmethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one
SMILESO=C(c1c(O)n(OCc2ccccc2)c(=O)c2ccccc12)N1CCCCC1
InChIInChI=1S/C22H22N2O4/c25-20-18-12-6-5-11-17(18)19(21(26)23-13-7-2-8-14-23)22(27)24(20)28-15-16-9-3-1-4-10-16/h1,3-6,9-12,27H,2,7-8,13-15H2
InChIKeyYBFZKANWRWZCOY-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.96
Rot. Bonds4

About 3-hydroxy-2-phenylmethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one

3-hydroxy-2-phenylmethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one (PubChem CID 137052482) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-hydroxy-2-phenylmethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-2-phenylmethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one
PubChem CID137052482
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name3-hydroxy-2-phenylmethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one
SMILESO=C(c1c(O)n(OCc2ccccc2)c(=O)c2ccccc12)N1CCCCC1
InChIInChI=1S/C22H22N2O4/c25-20-18-12-6-5-11-17(18)19(21(26)23-13-7-2-8-14-23)22(27)24(20)28-15-16-9-3-1-4-10-16/h1,3-6,9-12,27H,2,7-8,13-15H2
InChIKeyYBFZKANWRWZCOY-UHFFFAOYSA-N
XLogP2.96
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-phenylmethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one?
The IUPAC name of 3-hydroxy-2-phenylmethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one (CID 137052482) is 3-hydroxy-2-phenylmethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-2-phenylmethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-2-phenylmethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one is O=C(c1c(O)n(OCc2ccccc2)c(=O)c2ccccc12)N1CCCCC1.
What is the InChIKey of 3-hydroxy-2-phenylmethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one?
The InChIKey is YBFZKANWRWZCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-20-18-12-6-5-11-17(18)19(21(26)23-13-7-2-8-14-23)22(27)24(20)28-15-16-9-3-1-4-10-16/h1,3-6,9-12,27H,2,7-8,13-15H2.
What are the key properties of 3-hydroxy-2-phenylmethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one?
3-hydroxy-2-phenylmethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one has a molecular weight of 378.43 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-phenylmethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one is sourced from PubChem (CID 137052482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).