(6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;trihydrochloride

C22H28Cl4N4O7 — CID 90664802

About (6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;trihydrochloride

(6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;trihydrochloride (PubChem CID 90664802) has the molecular formula C22H28Cl4N4O7 and a molecular weight of 602.30 g/mol. Its IUPAC name is (6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;trihydrochloride.

Molecular Properties

• Compound Name: (6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;trihydrochloride
• PubChem CID: 90664802
• Molecular Formula: C22H28Cl4N4O7
• Molecular Weight: 602.30 g/mol
• Exact Mass: 600.07
• IUPAC Name: (6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;trihydrochloride
• SMILES: CCNc1nc(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.Cl.Cl.Cl
• InChI: InChI=1S/C22H25ClN4O7.3ClH/c1-4-25-21-16(30)11-8(19(23)26-21)5-7-6-9-13(27(2)3)15(29)12(20(24)33)18(32)22(9,34)17(31)10(7)14(11)28;;;/h7,9,13,28,30,32,34H,4-6H2,1-3H3,(H2,24,33)(H,25,26);3*1H/t7-,9-,13-,22-;;;/m0.../s1
• InChIKey: HMHQNRUEHLONRW-YHVRQTKXSA-N
• XLogP: 1.71
• TPSA: 186.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.30
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;trihydrochloride?

The IUPAC name of (6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;trihydrochloride (CID 90664802) is (6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;trihydrochloride.

What is the SMILES notation for (6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;trihydrochloride?

The canonical SMILES for (6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;trihydrochloride is CCNc1nc(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.Cl.Cl.Cl.

What is the InChIKey of (6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;trihydrochloride?

The InChIKey is HMHQNRUEHLONRW-YHVRQTKXSA-N. The full InChI is InChI=1S/C22H25ClN4O7.3ClH/c1-4-25-21-16(30)11-8(19(23)26-21)5-7-6-9-13(27(2)3)15(29)12(20(24)33)18(32)22(9,34)17(31)10(7)14(11)28;;;/h7,9,13,28,30,32,34H,4-6H2,1-3H3,(H2,24,33)(H,25,26);3*1H/t7-,9-,13-,22-;;;/m0.../s1.

What are the key properties of (6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;trihydrochloride?

(6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;trihydrochloride has a molecular weight of 602.30 g/mol, XLogP of 1.71, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;trihydrochloride is sourced from PubChem (CID 90664802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).