(6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide

C24H27N3O7 — CID 54742642

IUPAC(6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5c(c4O)NCCC5)C[C@H]3C[C@@H]12
InChIInChI=1S/C24H27N3O7/c1-27(2)17-12-8-11-7-10-6-9-4-3-5-26-16(9)19(29)13(10)18(28)14(11)21(31)24(12,34)22(32)15(20(17)30)23(25)33/h6,11-12,17,26,28-29,32,34H,3-5,7-8H2,1-2H3,(H2,25,33)/t11-,12-,17-,24-/m0/s1
InChIKeyUFKVTIONVQUYQF-CFAMNNJRSA-N
MW469.49 g/mol
LogP0.32
Rot. Bonds2

About (6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide

(6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide (PubChem CID 54742642) has the molecular formula C24H27N3O7 and a molecular weight of 469.49 g/mol. Its IUPAC name is (6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide.

Molecular Properties

Compound Name(6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide
PubChem CID54742642
Molecular FormulaC24H27N3O7
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name(6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5c(c4O)NCCC5)C[C@H]3C[C@@H]12
InChIInChI=1S/C24H27N3O7/c1-27(2)17-12-8-11-7-10-6-9-4-3-5-26-16(9)19(29)13(10)18(28)14(11)21(31)24(12,34)22(32)15(20(17)30)23(25)33/h6,11-12,17,26,28-29,32,34H,3-5,7-8H2,1-2H3,(H2,25,33)/t11-,12-,17-,24-/m0/s1
InChIKeyUFKVTIONVQUYQF-CFAMNNJRSA-N
XLogP0.32
TPSA173.42 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 50.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide?
The IUPAC name of (6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide (CID 54742642) is (6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide.
What is the SMILES notation for (6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide?
The canonical SMILES for (6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5c(c4O)NCCC5)C[C@H]3C[C@@H]12.
What is the InChIKey of (6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide?
The InChIKey is UFKVTIONVQUYQF-CFAMNNJRSA-N. The full InChI is InChI=1S/C24H27N3O7/c1-27(2)17-12-8-11-7-10-6-9-4-3-5-26-16(9)19(29)13(10)18(28)14(11)21(31)24(12,34)22(32)15(20(17)30)23(25)33/h6,11-12,17,26,28-29,32,34H,3-5,7-8H2,1-2H3,(H2,25,33)/t11-,12-,17-,24-/m0/s1.
What are the key properties of (6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide?
(6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide has a molecular weight of 469.49 g/mol, XLogP of 0.32, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide is sourced from PubChem (CID 54742642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).