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

C20H23Cl2N3O7 — CID 54730269

IUPAC(6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cncc4C[C@H]3C[C@@H]12.Cl.Cl
InChIInChI=1S/C20H21N3O7.2ClH/c1-23(2)14-9-4-7-3-8-5-22-6-10(24)11(8)15(25)12(7)17(27)20(9,30)18(28)13(16(14)26)19(21)29;;/h5-7,9,14,24-25,28,30H,3-4H2,1-2H3,(H2,21,29);2*1H/t7-,9-,14-,20-;;/m0../s1
InChIKeyPIGDNGFRFHAQKB-KYPFKLLKSA-N
MW488.32 g/mol
LogP0.20
Rot. Bonds2

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

(6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride (PubChem CID 54730269) has the molecular formula C20H23Cl2N3O7 and a molecular weight of 488.32 g/mol. Its IUPAC name is (6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride
PubChem CID54730269
Molecular FormulaC20H23Cl2N3O7
Molecular Weight488.32 g/mol
Exact Mass487.09
IUPAC Name(6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cncc4C[C@H]3C[C@@H]12.Cl.Cl
InChIInChI=1S/C20H21N3O7.2ClH/c1-23(2)14-9-4-7-3-8-5-22-6-10(24)11(8)15(25)12(7)17(27)20(9,30)18(28)13(16(14)26)19(21)29;;/h5-7,9,14,24-25,28,30H,3-4H2,1-2H3,(H2,21,29);2*1H/t7-,9-,14-,20-;;/m0../s1
InChIKeyPIGDNGFRFHAQKB-KYPFKLLKSA-N
XLogP0.20
TPSA174.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.32
LogP ≤ 50.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride?
The IUPAC name of (6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride (CID 54730269) is (6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride.
What is the SMILES notation for (6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride?
The canonical SMILES for (6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cncc4C[C@H]3C[C@@H]12.Cl.Cl.
What is the InChIKey of (6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride?
The InChIKey is PIGDNGFRFHAQKB-KYPFKLLKSA-N. The full InChI is InChI=1S/C20H21N3O7.2ClH/c1-23(2)14-9-4-7-3-8-5-22-6-10(24)11(8)15(25)12(7)17(27)20(9,30)18(28)13(16(14)26)19(21)29;;/h5-7,9,14,24-25,28,30H,3-4H2,1-2H3,(H2,21,29);2*1H/t7-,9-,14-,20-;;/m0../s1.
What are the key properties of (6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride?
(6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride has a molecular weight of 488.32 g/mol, XLogP of 0.20, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride is sourced from PubChem (CID 54730269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).