(13aS)-2-formamido-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carboxamide

C21H23N3O4 — CID 154620546

About (13aS)-2-formamido-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carboxamide

(13aS)-2-formamido-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carboxamide (PubChem CID 154620546) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (13aS)-2-formamido-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carboxamide.

Molecular Properties

• Compound Name: (13aS)-2-formamido-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carboxamide
• PubChem CID: 154620546
• Molecular Formula: C21H23N3O4
• Molecular Weight: 381.43 g/mol
• Exact Mass: 381.17
• IUPAC Name: (13aS)-2-formamido-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carboxamide
• SMILES: COc1cc2c(cc1NC=O)[C@@H]1Cc3ccc(C(N)=O)c(OC)c3CN1CC2
• InChI: InChI=1S/C21H23N3O4/c1-27-19-8-13-5-6-24-10-16-12(3-4-14(21(22)26)20(16)28-2)7-18(24)15(13)9-17(19)23-11-25/h3-4,8-9,11,18H,5-7,10H2,1-2H3,(H2,22,26)(H,23,25)/t18-/m0/s1
• InChIKey: SMSHPDJSUWWYOO-SFHVURJKSA-N
• XLogP: 2.03
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.43
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13aS)-2-formamido-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carboxamide?

The IUPAC name of (13aS)-2-formamido-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carboxamide (CID 154620546) is (13aS)-2-formamido-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carboxamide.

What is the SMILES notation for (13aS)-2-formamido-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carboxamide?

The canonical SMILES for (13aS)-2-formamido-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carboxamide is COc1cc2c(cc1NC=O)[C@@H]1Cc3ccc(C(N)=O)c(OC)c3CN1CC2.

What is the InChIKey of (13aS)-2-formamido-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carboxamide?

The InChIKey is SMSHPDJSUWWYOO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-27-19-8-13-5-6-24-10-16-12(3-4-14(21(22)26)20(16)28-2)7-18(24)15(13)9-17(19)23-11-25/h3-4,8-9,11,18H,5-7,10H2,1-2H3,(H2,22,26)(H,23,25)/t18-/m0/s1.

What are the key properties of (13aS)-2-formamido-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carboxamide?

(13aS)-2-formamido-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (13aS)-2-formamido-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10-carboxamide is sourced from PubChem (CID 154620546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).