3-[2-(2-amino-2-oxoethoxy)phenyl]-2-hexyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide

C30H34N4O4 — CID 10229516

IUPAC3-[2-(2-amino-2-oxoethoxy)phenyl]-2-hexyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCCCN1C(=O)c2ccccc2C(C(=O)NCc2cccnc2)C1c1ccccc1OCC(N)=O
InChIInChI=1S/C30H34N4O4/c1-2-3-4-9-17-34-28(24-14-7-8-15-25(24)38-20-26(31)35)27(22-12-5-6-13-23(22)30(34)37)29(36)33-19-21-11-10-16-32-18-21/h5-8,10-16,18,27-28H,2-4,9,17,19-20H2,1H3,(H2,31,35)(H,33,36)
InChIKeyWHEJKUFWGRRTAA-UHFFFAOYSA-N
MW514.63 g/mol
LogP4.12
Rot. Bonds12

About 3-[2-(2-amino-2-oxoethoxy)phenyl]-2-hexyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide

3-[2-(2-amino-2-oxoethoxy)phenyl]-2-hexyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 10229516) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is 3-[2-(2-amino-2-oxoethoxy)phenyl]-2-hexyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-[2-(2-amino-2-oxoethoxy)phenyl]-2-hexyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID10229516
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Name3-[2-(2-amino-2-oxoethoxy)phenyl]-2-hexyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCCCN1C(=O)c2ccccc2C(C(=O)NCc2cccnc2)C1c1ccccc1OCC(N)=O
InChIInChI=1S/C30H34N4O4/c1-2-3-4-9-17-34-28(24-14-7-8-15-25(24)38-20-26(31)35)27(22-12-5-6-13-23(22)30(34)37)29(36)33-19-21-11-10-16-32-18-21/h5-8,10-16,18,27-28H,2-4,9,17,19-20H2,1H3,(H2,31,35)(H,33,36)
InChIKeyWHEJKUFWGRRTAA-UHFFFAOYSA-N
XLogP4.12
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-2-oxoethoxy)phenyl]-2-hexyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 3-[2-(2-amino-2-oxoethoxy)phenyl]-2-hexyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 10229516) is 3-[2-(2-amino-2-oxoethoxy)phenyl]-2-hexyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 3-[2-(2-amino-2-oxoethoxy)phenyl]-2-hexyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 3-[2-(2-amino-2-oxoethoxy)phenyl]-2-hexyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide is CCCCCCN1C(=O)c2ccccc2C(C(=O)NCc2cccnc2)C1c1ccccc1OCC(N)=O.
What is the InChIKey of 3-[2-(2-amino-2-oxoethoxy)phenyl]-2-hexyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is WHEJKUFWGRRTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-2-3-4-9-17-34-28(24-14-7-8-15-25(24)38-20-26(31)35)27(22-12-5-6-13-23(22)30(34)37)29(36)33-19-21-11-10-16-32-18-21/h5-8,10-16,18,27-28H,2-4,9,17,19-20H2,1H3,(H2,31,35)(H,33,36).
What are the key properties of 3-[2-(2-amino-2-oxoethoxy)phenyl]-2-hexyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
3-[2-(2-amino-2-oxoethoxy)phenyl]-2-hexyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 514.63 g/mol, XLogP of 4.12, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-amino-2-oxoethoxy)phenyl]-2-hexyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 10229516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).