(5R,13aS)-13-(dimethylamino)-1,12-dihydroxy-5-(hydroxymethyl)-3,4,9,11-tetramethoxy-2,10-dimethyl-8,13,13a,14-tetrahydro-5H-isoquinolino[3,2-b][3]benzazepin-7-one

C27H36N2O8 — CID 155129300

IUPAC(5R,13aS)-13-(dimethylamino)-1,12-dihydroxy-5-(hydroxymethyl)-3,4,9,11-tetramethoxy-2,10-dimethyl-8,13,13a,14-tetrahydro-5H-isoquinolino[3,2-b][3]benzazepin-7-one
SMILESCOc1c(C)c(OC)c2c(c1O)C(N(C)C)[C@@H]1Cc3c(O)c(C)c(OC)c(OC)c3[C@H](CO)N1C(=O)C2
InChIInChI=1S/C27H36N2O8/c1-12-22(32)14-9-16-21(28(3)4)20-15(24(34-5)13(2)25(35-6)23(20)33)10-18(31)29(16)17(11-30)19(14)27(37-8)26(12)36-7/h16-17,21,30,32-33H,9-11H2,1-8H3/t16-,17-,21?/m0/s1
InChIKeyLPLVKLJQFULOKI-MVWJYJSVSA-N
MW516.59 g/mol
LogP2.39
Rot. Bonds6

About (5R,13aS)-13-(dimethylamino)-1,12-dihydroxy-5-(hydroxymethyl)-3,4,9,11-tetramethoxy-2,10-dimethyl-8,13,13a,14-tetrahydro-5H-isoquinolino[3,2-b][3]benzazepin-7-one

(5R,13aS)-13-(dimethylamino)-1,12-dihydroxy-5-(hydroxymethyl)-3,4,9,11-tetramethoxy-2,10-dimethyl-8,13,13a,14-tetrahydro-5H-isoquinolino[3,2-b][3]benzazepin-7-one (PubChem CID 155129300) has the molecular formula C27H36N2O8 and a molecular weight of 516.59 g/mol. Its IUPAC name is (5R,13aS)-13-(dimethylamino)-1,12-dihydroxy-5-(hydroxymethyl)-3,4,9,11-tetramethoxy-2,10-dimethyl-8,13,13a,14-tetrahydro-5H-isoquinolino[3,2-b][3]benzazepin-7-one.

Molecular Properties

Compound Name(5R,13aS)-13-(dimethylamino)-1,12-dihydroxy-5-(hydroxymethyl)-3,4,9,11-tetramethoxy-2,10-dimethyl-8,13,13a,14-tetrahydro-5H-isoquinolino[3,2-b][3]benzazepin-7-one
PubChem CID155129300
Molecular FormulaC27H36N2O8
Molecular Weight516.59 g/mol
Exact Mass516.25
IUPAC Name(5R,13aS)-13-(dimethylamino)-1,12-dihydroxy-5-(hydroxymethyl)-3,4,9,11-tetramethoxy-2,10-dimethyl-8,13,13a,14-tetrahydro-5H-isoquinolino[3,2-b][3]benzazepin-7-one
SMILESCOc1c(C)c(OC)c2c(c1O)C(N(C)C)[C@@H]1Cc3c(O)c(C)c(OC)c(OC)c3[C@H](CO)N1C(=O)C2
InChIInChI=1S/C27H36N2O8/c1-12-22(32)14-9-16-21(28(3)4)20-15(24(34-5)13(2)25(35-6)23(20)33)10-18(31)29(16)17(11-30)19(14)27(37-8)26(12)36-7/h16-17,21,30,32-33H,9-11H2,1-8H3/t16-,17-,21?/m0/s1
InChIKeyLPLVKLJQFULOKI-MVWJYJSVSA-N
XLogP2.39
TPSA121.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (5R,13aS)-13-(dimethylamino)-1,12-dihydroxy-5-(hydroxymethyl)-3,4,9,11-tetramethoxy-2,10-dimethyl-8,13,13a,14-tetrahydro-5H-isoquinolino[3,2-b][3]benzazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,13aS)-13-(dimethylamino)-1,12-dihydroxy-5-(hydroxymethyl)-3,4,9,11-tetramethoxy-2,10-dimethyl-8,13,13a,14-tetrahydro-5H-isoquinolino[3,2-b][3]benzazepin-7-one?
The IUPAC name of (5R,13aS)-13-(dimethylamino)-1,12-dihydroxy-5-(hydroxymethyl)-3,4,9,11-tetramethoxy-2,10-dimethyl-8,13,13a,14-tetrahydro-5H-isoquinolino[3,2-b][3]benzazepin-7-one (CID 155129300) is (5R,13aS)-13-(dimethylamino)-1,12-dihydroxy-5-(hydroxymethyl)-3,4,9,11-tetramethoxy-2,10-dimethyl-8,13,13a,14-tetrahydro-5H-isoquinolino[3,2-b][3]benzazepin-7-one.
What is the SMILES notation for (5R,13aS)-13-(dimethylamino)-1,12-dihydroxy-5-(hydroxymethyl)-3,4,9,11-tetramethoxy-2,10-dimethyl-8,13,13a,14-tetrahydro-5H-isoquinolino[3,2-b][3]benzazepin-7-one?
The canonical SMILES for (5R,13aS)-13-(dimethylamino)-1,12-dihydroxy-5-(hydroxymethyl)-3,4,9,11-tetramethoxy-2,10-dimethyl-8,13,13a,14-tetrahydro-5H-isoquinolino[3,2-b][3]benzazepin-7-one is COc1c(C)c(OC)c2c(c1O)C(N(C)C)[C@@H]1Cc3c(O)c(C)c(OC)c(OC)c3[C@H](CO)N1C(=O)C2.
What is the InChIKey of (5R,13aS)-13-(dimethylamino)-1,12-dihydroxy-5-(hydroxymethyl)-3,4,9,11-tetramethoxy-2,10-dimethyl-8,13,13a,14-tetrahydro-5H-isoquinolino[3,2-b][3]benzazepin-7-one?
The InChIKey is LPLVKLJQFULOKI-MVWJYJSVSA-N. The full InChI is InChI=1S/C27H36N2O8/c1-12-22(32)14-9-16-21(28(3)4)20-15(24(34-5)13(2)25(35-6)23(20)33)10-18(31)29(16)17(11-30)19(14)27(37-8)26(12)36-7/h16-17,21,30,32-33H,9-11H2,1-8H3/t16-,17-,21?/m0/s1.
What are the key properties of (5R,13aS)-13-(dimethylamino)-1,12-dihydroxy-5-(hydroxymethyl)-3,4,9,11-tetramethoxy-2,10-dimethyl-8,13,13a,14-tetrahydro-5H-isoquinolino[3,2-b][3]benzazepin-7-one?
(5R,13aS)-13-(dimethylamino)-1,12-dihydroxy-5-(hydroxymethyl)-3,4,9,11-tetramethoxy-2,10-dimethyl-8,13,13a,14-tetrahydro-5H-isoquinolino[3,2-b][3]benzazepin-7-one has a molecular weight of 516.59 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,13aS)-13-(dimethylamino)-1,12-dihydroxy-5-(hydroxymethyl)-3,4,9,11-tetramethoxy-2,10-dimethyl-8,13,13a,14-tetrahydro-5H-isoquinolino[3,2-b][3]benzazepin-7-one is sourced from PubChem (CID 155129300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).