N-[(1-hydroxycycloheptyl)methyl]-2-(2-hydroxyethyl)-1-oxoisoquinoline-5-carboxamide

C20H26N2O4 — CID 24804387

IUPACN-[(1-hydroxycycloheptyl)methyl]-2-(2-hydroxyethyl)-1-oxoisoquinoline-5-carboxamide
SMILESO=C(NCC1(O)CCCCCC1)c1cccc2c(=O)n(CCO)ccc12
InChIInChI=1S/C20H26N2O4/c23-13-12-22-11-8-15-16(6-5-7-17(15)19(22)25)18(24)21-14-20(26)9-3-1-2-4-10-20/h5-8,11,23,26H,1-4,9-10,12-14H2,(H,21,24)
InChIKeyDSGYNHJQUCFACT-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.81
Rot. Bonds5

About N-[(1-hydroxycycloheptyl)methyl]-2-(2-hydroxyethyl)-1-oxoisoquinoline-5-carboxamide

N-[(1-hydroxycycloheptyl)methyl]-2-(2-hydroxyethyl)-1-oxoisoquinoline-5-carboxamide (PubChem CID 24804387) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is N-[(1-hydroxycycloheptyl)methyl]-2-(2-hydroxyethyl)-1-oxoisoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-[(1-hydroxycycloheptyl)methyl]-2-(2-hydroxyethyl)-1-oxoisoquinoline-5-carboxamide
PubChem CID24804387
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC NameN-[(1-hydroxycycloheptyl)methyl]-2-(2-hydroxyethyl)-1-oxoisoquinoline-5-carboxamide
SMILESO=C(NCC1(O)CCCCCC1)c1cccc2c(=O)n(CCO)ccc12
InChIInChI=1S/C20H26N2O4/c23-13-12-22-11-8-15-16(6-5-7-17(15)19(22)25)18(24)21-14-20(26)9-3-1-2-4-10-20/h5-8,11,23,26H,1-4,9-10,12-14H2,(H,21,24)
InChIKeyDSGYNHJQUCFACT-UHFFFAOYSA-N
XLogP1.81
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycycloheptyl)methyl]-2-(2-hydroxyethyl)-1-oxoisoquinoline-5-carboxamide?
The IUPAC name of N-[(1-hydroxycycloheptyl)methyl]-2-(2-hydroxyethyl)-1-oxoisoquinoline-5-carboxamide (CID 24804387) is N-[(1-hydroxycycloheptyl)methyl]-2-(2-hydroxyethyl)-1-oxoisoquinoline-5-carboxamide.
What is the SMILES notation for N-[(1-hydroxycycloheptyl)methyl]-2-(2-hydroxyethyl)-1-oxoisoquinoline-5-carboxamide?
The canonical SMILES for N-[(1-hydroxycycloheptyl)methyl]-2-(2-hydroxyethyl)-1-oxoisoquinoline-5-carboxamide is O=C(NCC1(O)CCCCCC1)c1cccc2c(=O)n(CCO)ccc12.
What is the InChIKey of N-[(1-hydroxycycloheptyl)methyl]-2-(2-hydroxyethyl)-1-oxoisoquinoline-5-carboxamide?
The InChIKey is DSGYNHJQUCFACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c23-13-12-22-11-8-15-16(6-5-7-17(15)19(22)25)18(24)21-14-20(26)9-3-1-2-4-10-20/h5-8,11,23,26H,1-4,9-10,12-14H2,(H,21,24).
What are the key properties of N-[(1-hydroxycycloheptyl)methyl]-2-(2-hydroxyethyl)-1-oxoisoquinoline-5-carboxamide?
N-[(1-hydroxycycloheptyl)methyl]-2-(2-hydroxyethyl)-1-oxoisoquinoline-5-carboxamide has a molecular weight of 358.44 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycycloheptyl)methyl]-2-(2-hydroxyethyl)-1-oxoisoquinoline-5-carboxamide is sourced from PubChem (CID 24804387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).