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

C22H26N4O7 — CID 54730298

IUPAC(6aR,10S,10aS,11aR)-1,10-bis(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
SMILESCN(C)c1ncc(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
InChIInChI=1S/C22H26N4O7/c1-25(2)15-10-6-8-5-9-13(11(27)7-24-21(9)26(3)4)16(28)12(8)18(30)22(10,33)19(31)14(17(15)29)20(23)32/h7-8,10,15,27-28,31,33H,5-6H2,1-4H3,(H2,23,32)/t8-,10-,15-,22-/m0/s1
InChIKeySCEUJHJKTRPHEY-XLRJHBHESA-N
MW458.47 g/mol
LogP-0.57
Rot. Bonds3

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

(6aR,10S,10aS,11aR)-1,10-bis(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide (PubChem CID 54730298) has the molecular formula C22H26N4O7 and a molecular weight of 458.47 g/mol. Its IUPAC name is (6aR,10S,10aS,11aR)-1,10-bis(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide.

Molecular Properties

Compound Name(6aR,10S,10aS,11aR)-1,10-bis(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
PubChem CID54730298
Molecular FormulaC22H26N4O7
Molecular Weight458.47 g/mol
Exact Mass458.18
IUPAC Name(6aR,10S,10aS,11aR)-1,10-bis(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
SMILESCN(C)c1ncc(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
InChIInChI=1S/C22H26N4O7/c1-25(2)15-10-6-8-5-9-13(11(27)7-24-21(9)26(3)4)16(28)12(8)18(30)22(10,33)19(31)14(17(15)29)20(23)32/h7-8,10,15,27-28,31,33H,5-6H2,1-4H3,(H2,23,32)/t8-,10-,15-,22-/m0/s1
InChIKeySCEUJHJKTRPHEY-XLRJHBHESA-N
XLogP-0.57
TPSA177.52 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 5-0.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

(6aR,10S,10aS,11aR)-1-(dimethylamino)-4,5,6a,7-tetrahydroxy-10-[methyl(propyl)amino]-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
CID 73387764
(6aR,10S,10aS,11aR)-10-(dimethylamino)-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
CID 54729385
(6aR,10S,10aS,11aR)-1-(dimethylamino)-10-(dipropylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
CID 121287975
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54749604
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;oxalic acid
CID 137198510
bis((4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);oxalic acid
CID 174922378
(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118886260
7-(aminomethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680933
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(dimethylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 159907261
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol
CID 131742429
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
CID 54688735
(4S,4aS,5aR,12aR)-7-amino-4-(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67815253

Frequently Asked Questions

What is the IUPAC name of (6aR,10S,10aS,11aR)-1,10-bis(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide?
The IUPAC name of (6aR,10S,10aS,11aR)-1,10-bis(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide (CID 54730298) is (6aR,10S,10aS,11aR)-1,10-bis(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide.
What is the SMILES notation for (6aR,10S,10aS,11aR)-1,10-bis(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide?
The canonical SMILES for (6aR,10S,10aS,11aR)-1,10-bis(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide is CN(C)c1ncc(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.
What is the InChIKey of (6aR,10S,10aS,11aR)-1,10-bis(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide?
The InChIKey is SCEUJHJKTRPHEY-XLRJHBHESA-N. The full InChI is InChI=1S/C22H26N4O7/c1-25(2)15-10-6-8-5-9-13(11(27)7-24-21(9)26(3)4)16(28)12(8)18(30)22(10,33)19(31)14(17(15)29)20(23)32/h7-8,10,15,27-28,31,33H,5-6H2,1-4H3,(H2,23,32)/t8-,10-,15-,22-/m0/s1.
What are the key properties of (6aR,10S,10aS,11aR)-1,10-bis(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide?
(6aR,10S,10aS,11aR)-1,10-bis(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide has a molecular weight of 458.47 g/mol, XLogP of -0.57, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10S,10aS,11aR)-1,10-bis(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide is sourced from PubChem (CID 54730298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).