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

C29H38N2O6 — CID 92656447

IUPAC(13R,13aS)-N-(3,3-diethoxypropyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCCOc1cc2c(cc1OCC)[C@@H]1[C@H](C(=O)NCCC(OCC)OCC)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C29H38N2O6/c1-5-34-23-17-19-14-16-31-27(22(19)18-24(23)35-6-2)26(20-11-9-10-12-21(20)29(31)33)28(32)30-15-13-25(36-7-3)37-8-4/h9-12,17-18,25-27H,5-8,13-16H2,1-4H3,(H,30,32)/t26-,27-/m1/s1
InChIKeyGRXXNSOATYGUDL-KAYWLYCHSA-N
MW510.63 g/mol
LogP4.23
Rot. Bonds12

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

(13R,13aS)-N-(3,3-diethoxypropyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 92656447) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is (13R,13aS)-N-(3,3-diethoxypropyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound Name(13R,13aS)-N-(3,3-diethoxypropyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID92656447
Molecular FormulaC29H38N2O6
Molecular Weight510.63 g/mol
Exact Mass510.27
IUPAC Name(13R,13aS)-N-(3,3-diethoxypropyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCCOc1cc2c(cc1OCC)[C@@H]1[C@H](C(=O)NCCC(OCC)OCC)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C29H38N2O6/c1-5-34-23-17-19-14-16-31-27(22(19)18-24(23)35-6-2)26(20-11-9-10-12-21(20)29(31)33)28(32)30-15-13-25(36-7-3)37-8-4/h9-12,17-18,25-27H,5-8,13-16H2,1-4H3,(H,30,32)/t26-,27-/m1/s1
InChIKeyGRXXNSOATYGUDL-KAYWLYCHSA-N
XLogP4.23
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(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
(13S,13aR)-2,3-diethoxy-N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656464
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]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 46248441
(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
2,3-diethoxy-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 46248443
(13R,13aS)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 129419686
(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
(13R,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92853989
N-(3-chlorophenyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 15999960
(13R,13aR)-2,3-diethoxy-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656341
ethyl 4-[(13R,13aS)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl]piperazine-1-carboxylate
CID 92656371

Frequently Asked Questions

What is the IUPAC name of (13R,13aS)-N-(3,3-diethoxypropyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of (13R,13aS)-N-(3,3-diethoxypropyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 92656447) is (13R,13aS)-N-(3,3-diethoxypropyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.
What is the SMILES notation for (13R,13aS)-N-(3,3-diethoxypropyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for (13R,13aS)-N-(3,3-diethoxypropyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is CCOc1cc2c(cc1OCC)[C@@H]1[C@H](C(=O)NCCC(OCC)OCC)c3ccccc3C(=O)N1CC2.
What is the InChIKey of (13R,13aS)-N-(3,3-diethoxypropyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is GRXXNSOATYGUDL-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-5-34-23-17-19-14-16-31-27(22(19)18-24(23)35-6-2)26(20-11-9-10-12-21(20)29(31)33)28(32)30-15-13-25(36-7-3)37-8-4/h9-12,17-18,25-27H,5-8,13-16H2,1-4H3,(H,30,32)/t26-,27-/m1/s1.
What are the key properties of (13R,13aS)-N-(3,3-diethoxypropyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
(13R,13aS)-N-(3,3-diethoxypropyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 510.63 g/mol, XLogP of 4.23, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,13aS)-N-(3,3-diethoxypropyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 92656447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).