N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

C23H26N2O3 — CID 3241282

IUPACN-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCCOCCCNC(=O)C1c2ccccc2C(=O)N2CCc3ccccc3C12
InChIInChI=1S/C23H26N2O3/c1-2-28-15-7-13-24-22(26)20-18-10-5-6-11-19(18)23(27)25-14-12-16-8-3-4-9-17(16)21(20)25/h3-6,8-11,20-21H,2,7,12-15H2,1H3,(H,24,26)
InChIKeyIPHHTLIEQRHCPQ-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.07
Rot. Bonds6

About N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 3241282) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID3241282
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC NameN-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCCOCCCNC(=O)C1c2ccccc2C(=O)N2CCc3ccccc3C12
InChIInChI=1S/C23H26N2O3/c1-2-28-15-7-13-24-22(26)20-18-10-5-6-11-19(18)23(27)25-14-12-16-8-3-4-9-17(16)21(20)25/h3-6,8-11,20-21H,2,7,12-15H2,1H3,(H,24,26)
InChIKeyIPHHTLIEQRHCPQ-UHFFFAOYSA-N
XLogP3.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 3241282) is N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.
What is the SMILES notation for N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is CCOCCCNC(=O)C1c2ccccc2C(=O)N2CCc3ccccc3C12.
What is the InChIKey of N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is IPHHTLIEQRHCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-2-28-15-7-13-24-22(26)20-18-10-5-6-11-19(18)23(27)25-14-12-16-8-3-4-9-17(16)21(20)25/h3-6,8-11,20-21H,2,7,12-15H2,1H3,(H,24,26).
What are the key properties of N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 378.47 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 3241282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).