N-cyclooctyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methoxyethyl)-4-oxopyridine-3-carboxamide

C27H35N3O4 — CID 26281992

IUPACN-cyclooctyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methoxyethyl)-4-oxopyridine-3-carboxamide
SMILESCOCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C27H35N3O4/c1-34-16-15-29-18-23(26(32)28-22-11-5-3-2-4-6-12-22)25(31)24(19-29)27(33)30-14-13-20-9-7-8-10-21(20)17-30/h7-10,18-19,22H,2-6,11-17H2,1H3,(H,28,32)
InChIKeyJROIGQFRSZOAOM-UHFFFAOYSA-N
MW465.59 g/mol
LogP3.54
Rot. Bonds6

About N-cyclooctyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methoxyethyl)-4-oxopyridine-3-carboxamide

N-cyclooctyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methoxyethyl)-4-oxopyridine-3-carboxamide (PubChem CID 26281992) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is N-cyclooctyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methoxyethyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-cyclooctyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methoxyethyl)-4-oxopyridine-3-carboxamide
PubChem CID26281992
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC NameN-cyclooctyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methoxyethyl)-4-oxopyridine-3-carboxamide
SMILESCOCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C27H35N3O4/c1-34-16-15-29-18-23(26(32)28-22-11-5-3-2-4-6-12-22)25(31)24(19-29)27(33)30-14-13-20-9-7-8-10-21(20)17-30/h7-10,18-19,22H,2-6,11-17H2,1H3,(H,28,32)
InChIKeyJROIGQFRSZOAOM-UHFFFAOYSA-N
XLogP3.54
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methoxyethyl)-4-oxopyridine-3-carboxamide?
The IUPAC name of N-cyclooctyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methoxyethyl)-4-oxopyridine-3-carboxamide (CID 26281992) is N-cyclooctyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methoxyethyl)-4-oxopyridine-3-carboxamide.
What is the SMILES notation for N-cyclooctyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methoxyethyl)-4-oxopyridine-3-carboxamide?
The canonical SMILES for N-cyclooctyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methoxyethyl)-4-oxopyridine-3-carboxamide is COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(C(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of N-cyclooctyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methoxyethyl)-4-oxopyridine-3-carboxamide?
The InChIKey is JROIGQFRSZOAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-34-16-15-29-18-23(26(32)28-22-11-5-3-2-4-6-12-22)25(31)24(19-29)27(33)30-14-13-20-9-7-8-10-21(20)17-30/h7-10,18-19,22H,2-6,11-17H2,1H3,(H,28,32).
What are the key properties of N-cyclooctyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methoxyethyl)-4-oxopyridine-3-carboxamide?
N-cyclooctyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methoxyethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 465.59 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methoxyethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 26281992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).