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

C27H34N2O5 — CID 92656464

IUPAC(13S,13aR)-2,3-diethoxy-N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCCOCCCNC(=O)[C@H]1c2ccccc2C(=O)N2CCc3cc(OCC)c(OCC)cc3[C@@H]12
InChIInChI=1S/C27H34N2O5/c1-4-32-15-9-13-28-26(30)24-19-10-7-8-11-20(19)27(31)29-14-12-18-16-22(33-5-2)23(34-6-3)17-21(18)25(24)29/h7-8,10-11,16-17,24-25H,4-6,9,12-15H2,1-3H3,(H,28,30)/t24-,25-/m0/s1
InChIKeyFCRQCFAIWPLNAF-DQEYMECFSA-N
MW466.58 g/mol
LogP3.86
Rot. Bonds10

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

(13S,13aR)-2,3-diethoxy-N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 92656464) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is (13S,13aR)-2,3-diethoxy-N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound Name(13S,13aR)-2,3-diethoxy-N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID92656464
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name(13S,13aR)-2,3-diethoxy-N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCCOCCCNC(=O)[C@H]1c2ccccc2C(=O)N2CCc3cc(OCC)c(OCC)cc3[C@@H]12
InChIInChI=1S/C27H34N2O5/c1-4-32-15-9-13-28-26(30)24-19-10-7-8-11-20(19)27(31)29-14-12-18-16-22(33-5-2)23(34-6-3)17-21(18)25(24)29/h7-8,10-11,16-17,24-25H,4-6,9,12-15H2,1-3H3,(H,28,30)/t24-,25-/m0/s1
InChIKeyFCRQCFAIWPLNAF-DQEYMECFSA-N
XLogP3.86
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 3241282
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
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
(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)-N-(3,3-diethoxypropyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656447
(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
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)-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
(13S,13aR)-N-[3-(N-ethylanilino)propyl]-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 99754862

Frequently Asked Questions

What is the IUPAC name of (13S,13aR)-2,3-diethoxy-N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of (13S,13aR)-2,3-diethoxy-N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 92656464) is (13S,13aR)-2,3-diethoxy-N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.
What is the SMILES notation for (13S,13aR)-2,3-diethoxy-N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for (13S,13aR)-2,3-diethoxy-N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is CCOCCCNC(=O)[C@H]1c2ccccc2C(=O)N2CCc3cc(OCC)c(OCC)cc3[C@@H]12.
What is the InChIKey of (13S,13aR)-2,3-diethoxy-N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is FCRQCFAIWPLNAF-DQEYMECFSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-4-32-15-9-13-28-26(30)24-19-10-7-8-11-20(19)27(31)29-14-12-18-16-22(33-5-2)23(34-6-3)17-21(18)25(24)29/h7-8,10-11,16-17,24-25H,4-6,9,12-15H2,1-3H3,(H,28,30)/t24-,25-/m0/s1.
What are the key properties of (13S,13aR)-2,3-diethoxy-N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
(13S,13aR)-2,3-diethoxy-N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 466.58 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,13aR)-2,3-diethoxy-N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 92656464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).