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

C26H27Cl2N3O7 — CID 90664940

IUPAC(6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-3-phenyl-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(cnc(-c5ccccc5)c4O)C[C@H]3C[C@@H]12.Cl.Cl
InChIInChI=1S/C26H25N3O7.2ClH/c1-29(2)19-14-9-12-8-13-10-28-18(11-6-4-3-5-7-11)21(31)15(13)20(30)16(12)23(33)26(14,36)24(34)17(22(19)32)25(27)35;;/h3-7,10,12,14,19,30-31,34,36H,8-9H2,1-2H3,(H2,27,35);2*1H/t12-,14-,19-,26-;;/m0../s1
InChIKeyXTRBBRQOEDXFTK-ZHORBXEYSA-N
MW564.42 g/mol
LogP1.87
Rot. Bonds3

About (6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-3-phenyl-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-3-phenyl-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride (PubChem CID 90664940) has the molecular formula C26H27Cl2N3O7 and a molecular weight of 564.42 g/mol. Its IUPAC name is (6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-3-phenyl-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-3-phenyl-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride
PubChem CID90664940
Molecular FormulaC26H27Cl2N3O7
Molecular Weight564.42 g/mol
Exact Mass563.12
IUPAC Name(6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-3-phenyl-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(cnc(-c5ccccc5)c4O)C[C@H]3C[C@@H]12.Cl.Cl
InChIInChI=1S/C26H25N3O7.2ClH/c1-29(2)19-14-9-12-8-13-10-28-18(11-6-4-3-5-7-11)21(31)15(13)20(30)16(12)23(33)26(14,36)24(34)17(22(19)32)25(27)35;;/h3-7,10,12,14,19,30-31,34,36H,8-9H2,1-2H3,(H2,27,35);2*1H/t12-,14-,19-,26-;;/m0../s1
InChIKeyXTRBBRQOEDXFTK-ZHORBXEYSA-N
XLogP1.87
TPSA174.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.42
LogP ≤ 51.87
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-3-phenyl-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-3-phenyl-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-3-phenyl-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride (CID 90664940) is (6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-3-phenyl-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-3-phenyl-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-3-phenyl-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(cnc(-c5ccccc5)c4O)C[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-3-phenyl-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride?
The InChIKey is XTRBBRQOEDXFTK-ZHORBXEYSA-N. The full InChI is InChI=1S/C26H25N3O7.2ClH/c1-29(2)19-14-9-12-8-13-10-28-18(11-6-4-3-5-7-11)21(31)15(13)20(30)16(12)23(33)26(14,36)24(34)17(22(19)32)25(27)35;;/h3-7,10,12,14,19,30-31,34,36H,8-9H2,1-2H3,(H2,27,35);2*1H/t12-,14-,19-,26-;;/m0../s1.
What are the key properties of (6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-3-phenyl-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-3-phenyl-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride has a molecular weight of 564.42 g/mol, XLogP of 1.87, 3 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-3-phenyl-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;dihydrochloride is sourced from PubChem (CID 90664940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).