(6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-(2-propan-2-yloxyethylamino)-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide

C25H31ClN4O8 — CID 123365188

About (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-(2-propan-2-yloxyethylamino)-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide

(6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-(2-propan-2-yloxyethylamino)-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide (PubChem CID 123365188) has the molecular formula C25H31ClN4O8 and a molecular weight of 551.00 g/mol. Its IUPAC name is (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-(2-propan-2-yloxyethylamino)-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-(2-propan-2-yloxyethylamino)-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide
• PubChem CID: 123365188
• Molecular Formula: C25H31ClN4O8
• Molecular Weight: 551.00 g/mol
• Exact Mass: 550.18
• IUPAC Name: (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-(2-propan-2-yloxyethylamino)-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide
• SMILES: CC(C)OCCNc1nc(Cl)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C25H31ClN4O8/c1-9(2)38-6-5-28-24-19(33)14-11(22(26)29-24)7-10-8-12-16(30(3)4)18(32)15(23(27)36)21(35)25(12,37)20(34)13(10)17(14)31/h9-10,12-13,15-16,33,37H,5-8H2,1-4H3,(H2,27,36)(H,28,29)/t10-,12-,13?,15?,16-,25-/m0/s1
• InChIKey: CMQRREBLEICZHX-DJXISXASSA-N
• XLogP: -0.25
• TPSA: 189.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.00
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-(2-propan-2-yloxyethylamino)-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide?

The IUPAC name of (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-(2-propan-2-yloxyethylamino)-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide (CID 123365188) is (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-(2-propan-2-yloxyethylamino)-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide.

What is the SMILES notation for (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-(2-propan-2-yloxyethylamino)-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide?

The canonical SMILES for (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-(2-propan-2-yloxyethylamino)-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide is CC(C)OCCNc1nc(Cl)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.

What is the InChIKey of (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-(2-propan-2-yloxyethylamino)-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide?

The InChIKey is CMQRREBLEICZHX-DJXISXASSA-N. The full InChI is InChI=1S/C25H31ClN4O8/c1-9(2)38-6-5-28-24-19(33)14-11(22(26)29-24)7-10-8-12-16(30(3)4)18(32)15(23(27)36)21(35)25(12,37)20(34)13(10)17(14)31/h9-10,12-13,15-16,33,37H,5-8H2,1-4H3,(H2,27,36)(H,28,29)/t10-,12-,13?,15?,16-,25-/m0/s1.

What are the key properties of (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-(2-propan-2-yloxyethylamino)-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide?

(6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-(2-propan-2-yloxyethylamino)-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide has a molecular weight of 551.00 g/mol, XLogP of -0.25, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-(2-propan-2-yloxyethylamino)-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide is sourced from PubChem (CID 123365188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).