(13S,13aR)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

C30H31ClN2O5 — CID 92906252

About (13S,13aR)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

(13S,13aR)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 92906252) has the molecular formula C30H31ClN2O5 and a molecular weight of 535.04 g/mol. Its IUPAC name is (13S,13aR)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

• Compound Name: (13S,13aR)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
• PubChem CID: 92906252
• Molecular Formula: C30H31ClN2O5
• Molecular Weight: 535.04 g/mol
• Exact Mass: 534.19
• IUPAC Name: (13S,13aR)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
• SMILES: CCOc1cc2c(cc1OCC)[C@H]1[C@@H](C(=O)Nc3cc(C)c(Cl)cc3OC)c3ccccc3C(=O)N1CC2
• InChI: InChI=1S/C30H31ClN2O5/c1-5-37-25-14-18-11-12-33-28(21(18)15-26(25)38-6-2)27(19-9-7-8-10-20(19)30(33)35)29(34)32-23-13-17(3)22(31)16-24(23)36-4/h7-10,13-16,27-28H,5-6,11-12H2,1-4H3,(H,32,34)/t27-,28-/m0/s1
• InChIKey: OHFYUZSWSRFIFE-NSOVKSMOSA-N
• XLogP: 5.93
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.04
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (13S,13aR)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

The IUPAC name of (13S,13aR)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 92906252) is (13S,13aR)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

What is the SMILES notation for (13S,13aR)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

The canonical SMILES for (13S,13aR)-N-(4-chloro-2-methoxy-5-methylphenyl)-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)Nc3cc(C)c(Cl)cc3OC)c3ccccc3C(=O)N1CC2.

What is the InChIKey of (13S,13aR)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

The InChIKey is OHFYUZSWSRFIFE-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H31ClN2O5/c1-5-37-25-14-18-11-12-33-28(21(18)15-26(25)38-6-2)27(19-9-7-8-10-20(19)30(33)35)29(34)32-23-13-17(3)22(31)16-24(23)36-4/h7-10,13-16,27-28H,5-6,11-12H2,1-4H3,(H,32,34)/t27-,28-/m0/s1.

What are the key properties of (13S,13aR)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

(13S,13aR)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 535.04 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,13aR)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 92906252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).