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

C28H36N2O5 — CID 92656445

IUPAC(13R,13aR)-2,3-diethoxy-8-oxo-N-(3-propan-2-yloxypropyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)NCCCOC(C)C)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C28H36N2O5/c1-5-33-23-16-19-12-14-30-26(22(19)17-24(23)34-6-2)25(20-10-7-8-11-21(20)28(30)32)27(31)29-13-9-15-35-18(3)4/h7-8,10-11,16-18,25-26H,5-6,9,12-15H2,1-4H3,(H,29,31)/t25-,26+/m1/s1
InChIKeyGRCCSRTYZGFWPO-FTJBHMTQSA-N
MW480.61 g/mol
LogP4.25
Rot. Bonds10

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

(13R,13aR)-2,3-diethoxy-8-oxo-N-(3-propan-2-yloxypropyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 92656445) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is (13R,13aR)-2,3-diethoxy-8-oxo-N-(3-propan-2-yloxypropyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound Name(13R,13aR)-2,3-diethoxy-8-oxo-N-(3-propan-2-yloxypropyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID92656445
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name(13R,13aR)-2,3-diethoxy-8-oxo-N-(3-propan-2-yloxypropyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)NCCCOC(C)C)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C28H36N2O5/c1-5-33-23-16-19-12-14-30-26(22(19)17-24(23)34-6-2)25(20-10-7-8-11-21(20)28(30)32)27(31)29-13-9-15-35-18(3)4/h7-8,10-11,16-18,25-26H,5-6,9,12-15H2,1-4H3,(H,29,31)/t25-,26+/m1/s1
InChIKeyGRCCSRTYZGFWPO-FTJBHMTQSA-N
XLogP4.25
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (13R,13aR)-2,3-diethoxy-8-oxo-N-(3-propan-2-yloxypropyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R,13aR)-2,3-diethoxy-8-oxo-N-(3-propan-2-yloxypropyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of (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) is (13R,13aR)-2,3-diethoxy-8-oxo-N-(3-propan-2-yloxypropyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.
What is the SMILES notation for (13R,13aR)-2,3-diethoxy-8-oxo-N-(3-propan-2-yloxypropyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for (13R,13aR)-2,3-diethoxy-8-oxo-N-(3-propan-2-yloxypropyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is CCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)NCCCOC(C)C)c3ccccc3C(=O)N1CC2.
What is the InChIKey of (13R,13aR)-2,3-diethoxy-8-oxo-N-(3-propan-2-yloxypropyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is GRCCSRTYZGFWPO-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-5-33-23-16-19-12-14-30-26(22(19)17-24(23)34-6-2)25(20-10-7-8-11-21(20)28(30)32)27(31)29-13-9-15-35-18(3)4/h7-8,10-11,16-18,25-26H,5-6,9,12-15H2,1-4H3,(H,29,31)/t25-,26+/m1/s1.
What are the key properties of (13R,13aR)-2,3-diethoxy-8-oxo-N-(3-propan-2-yloxypropyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
(13R,13aR)-2,3-diethoxy-8-oxo-N-(3-propan-2-yloxypropyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,13aR)-2,3-diethoxy-8-oxo-N-(3-propan-2-yloxypropyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 92656445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).