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

C21H23N3O7 — CID 54729398

IUPAC(6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-3-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
SMILESCc1ncc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C21H23N3O7/c1-7-15(25)11-9(6-23-7)4-8-5-10-14(24(2)3)17(27)13(20(22)30)19(29)21(10,31)18(28)12(8)16(11)26/h6,8,10,14,25-26,29,31H,4-5H2,1-3H3,(H2,22,30)/t8-,10-,14-,21-/m0/s1
InChIKeyWDFFJNWUKAJTMI-YPMLNHAWSA-N
MW429.43 g/mol
LogP-0.33
Rot. Bonds2

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

(6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-3-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide (PubChem CID 54729398) has the molecular formula C21H23N3O7 and a molecular weight of 429.43 g/mol. Its IUPAC name is (6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-3-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide.

Molecular Properties

Compound Name(6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-3-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
PubChem CID54729398
Molecular FormulaC21H23N3O7
Molecular Weight429.43 g/mol
Exact Mass429.15
IUPAC Name(6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-3-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
SMILESCc1ncc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C21H23N3O7/c1-7-15(25)11-9(6-23-7)4-8-5-10-14(24(2)3)17(27)13(20(22)30)19(29)21(10,31)18(28)12(8)16(11)26/h6,8,10,14,25-26,29,31H,4-5H2,1-3H3,(H2,22,30)/t8-,10-,14-,21-/m0/s1
InChIKeyWDFFJNWUKAJTMI-YPMLNHAWSA-N
XLogP-0.33
TPSA174.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 5-0.33
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-3-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide 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-3-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide?
The IUPAC name of (6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-3-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide (CID 54729398) is (6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-3-methyl-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)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-3-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide?
The canonical SMILES for (6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-3-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide is Cc1ncc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.
What is the InChIKey of (6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-3-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide?
The InChIKey is WDFFJNWUKAJTMI-YPMLNHAWSA-N. The full InChI is InChI=1S/C21H23N3O7/c1-7-15(25)11-9(6-23-7)4-8-5-10-14(24(2)3)17(27)13(20(22)30)19(29)21(10,31)18(28)12(8)16(11)26/h6,8,10,14,25-26,29,31H,4-5H2,1-3H3,(H2,22,30)/t8-,10-,14-,21-/m0/s1.
What are the key properties of (6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-3-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide?
(6aR,10S,10aS,11aR)-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-3-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide has a molecular weight of 429.43 g/mol, XLogP of -0.33, 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-3-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide is sourced from PubChem (CID 54729398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).