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

C21H25Cl2N3O7 — CID 54730287

IUPAC(6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-1-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride
SMILESCc1ncc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.Cl.Cl
InChIInChI=1S/C21H23N3O7.2ClH/c1-7-9-4-8-5-10-15(24(2)3)17(27)14(20(22)30)19(29)21(10,31)18(28)12(8)16(26)13(9)11(25)6-23-7;;/h6,8,10,15,25-26,29,31H,4-5H2,1-3H3,(H2,22,30);2*1H/t8-,10-,15-,21-;;/m0../s1
InChIKeyRIXDRRVALYMDDB-FMCHFMFNSA-N
MW502.35 g/mol
LogP0.51
Rot. Bonds2

About (6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-1-methyl-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-1-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride (PubChem CID 54730287) has the molecular formula C21H25Cl2N3O7 and a molecular weight of 502.35 g/mol. Its IUPAC name is (6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-1-methyl-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-1-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride
PubChem CID54730287
Molecular FormulaC21H25Cl2N3O7
Molecular Weight502.35 g/mol
Exact Mass501.11
IUPAC Name(6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-1-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride
SMILESCc1ncc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.Cl.Cl
InChIInChI=1S/C21H23N3O7.2ClH/c1-7-9-4-8-5-10-15(24(2)3)17(27)14(20(22)30)19(29)21(10,31)18(28)12(8)16(26)13(9)11(25)6-23-7;;/h6,8,10,15,25-26,29,31H,4-5H2,1-3H3,(H2,22,30);2*1H/t8-,10-,15-,21-;;/m0../s1
InChIKeyRIXDRRVALYMDDB-FMCHFMFNSA-N
XLogP0.51
TPSA174.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.35
LogP ≤ 50.51
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-1-methyl-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-1-methyl-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-1-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride (CID 54730287) is (6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-1-methyl-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-1-methyl-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-1-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride is Cc1ncc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.Cl.Cl.
What is the InChIKey of (6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-1-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride?
The InChIKey is RIXDRRVALYMDDB-FMCHFMFNSA-N. The full InChI is InChI=1S/C21H23N3O7.2ClH/c1-7-9-4-8-5-10-15(24(2)3)17(27)14(20(22)30)19(29)21(10,31)18(28)12(8)16(26)13(9)11(25)6-23-7;;/h6,8,10,15,25-26,29,31H,4-5H2,1-3H3,(H2,22,30);2*1H/t8-,10-,15-,21-;;/m0../s1.
What are the key properties of (6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-1-methyl-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-1-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride has a molecular weight of 502.35 g/mol, XLogP of 0.51, 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-1-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride is sourced from PubChem (CID 54730287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).