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

C27H33N3O2 — CID 5064221

IUPACN-[3-(azepan-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESO=C(NCCCN1CCCCCC1)C1c2ccccc2C(=O)N2CCc3ccccc3C12
InChIInChI=1S/C27H33N3O2/c31-26(28-15-9-18-29-16-7-1-2-8-17-29)24-22-12-5-6-13-23(22)27(32)30-19-14-20-10-3-4-11-21(20)25(24)30/h3-6,10-13,24-25H,1-2,7-9,14-19H2,(H,28,31)
InChIKeyWJDSVWQOFLESPF-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.91
Rot. Bonds5

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

N-[3-(azepan-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 5064221) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID5064221
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC NameN-[3-(azepan-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESO=C(NCCCN1CCCCCC1)C1c2ccccc2C(=O)N2CCc3ccccc3C12
InChIInChI=1S/C27H33N3O2/c31-26(28-15-9-18-29-16-7-1-2-8-17-29)24-22-12-5-6-13-23(22)27(32)30-19-14-20-10-3-4-11-21(20)25(24)30/h3-6,10-13,24-25H,1-2,7-9,14-19H2,(H,28,31)
InChIKeyWJDSVWQOFLESPF-UHFFFAOYSA-N
XLogP3.91
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-(azepan-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide with MolForge

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Related Compounds

N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 3241282
2,3-dimethoxy-N-(3-morpholin-4-ylpropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 122174788
2,3-diethoxy-N-[3-(4-ethylpiperazin-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 22430994
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 22334509
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 46248441
8-oxo-N-propan-2-yl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 3312380
(13R,13aS)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92906635
(13R,13aR)-2,3-diethoxy-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92853937
(13S,13aS)-2,3-diethoxy-8-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656480
(13R,13aS)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxylic acid
CID 51659728
(13S,13aR)-2,3-diethoxy-N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656464
(13R,13aR)-2,3-diethoxy-8-oxo-N-(3-propan-2-yloxypropyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656445

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 5064221) is N-[3-(azepan-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is O=C(NCCCN1CCCCCC1)C1c2ccccc2C(=O)N2CCc3ccccc3C12.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is WJDSVWQOFLESPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c31-26(28-15-9-18-29-16-7-1-2-8-17-29)24-22-12-5-6-13-23(22)27(32)30-19-14-20-10-3-4-11-21(20)25(24)30/h3-6,10-13,24-25H,1-2,7-9,14-19H2,(H,28,31).
What are the key properties of N-[3-(azepan-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
N-[3-(azepan-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 5064221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).