7-[15-(dimethylamino)-13,14-dihydroxy-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-dien-5-yl]-2H-isoquinolin-3-one

C31H36N2O4 — CID 123947097

IUPAC7-[15-(dimethylamino)-13,14-dihydroxy-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-dien-5-yl]-2H-isoquinolin-3-one
SMILESCN(C)C1CC23CCC4(O2)C(=CCC2(C)C(c5ccc6cc(=O)[nH]cc6c5)=CCC24)C2CC23C(O)C1O
InChIInChI=1S/C31H36N2O4/c1-28-9-8-21-22-14-30(22)27(36)26(35)23(33(2)3)15-29(30)10-11-31(21,37-29)24(28)7-6-20(28)18-5-4-17-13-25(34)32-16-19(17)12-18/h4-6,8,12-13,16,22-24,26-27,35-36H,7,9-11,14-15H2,1-3H3,(H,32,34)
InChIKeyFFWRVJONODEIBW-UHFFFAOYSA-N
MW500.64 g/mol
LogP3.63
Rot. Bonds2

About 7-[15-(dimethylamino)-13,14-dihydroxy-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-dien-5-yl]-2H-isoquinolin-3-one

7-[15-(dimethylamino)-13,14-dihydroxy-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-dien-5-yl]-2H-isoquinolin-3-one (PubChem CID 123947097) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 7-[15-(dimethylamino)-13,14-dihydroxy-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-dien-5-yl]-2H-isoquinolin-3-one.

Molecular Properties

Compound Name7-[15-(dimethylamino)-13,14-dihydroxy-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-dien-5-yl]-2H-isoquinolin-3-one
PubChem CID123947097
Molecular FormulaC31H36N2O4
Molecular Weight500.64 g/mol
Exact Mass500.27
IUPAC Name7-[15-(dimethylamino)-13,14-dihydroxy-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-dien-5-yl]-2H-isoquinolin-3-one
SMILESCN(C)C1CC23CCC4(O2)C(=CCC2(C)C(c5ccc6cc(=O)[nH]cc6c5)=CCC24)C2CC23C(O)C1O
InChIInChI=1S/C31H36N2O4/c1-28-9-8-21-22-14-30(22)27(36)26(35)23(33(2)3)15-29(30)10-11-31(21,37-29)24(28)7-6-20(28)18-5-4-17-13-25(34)32-16-19(17)12-18/h4-6,8,12-13,16,22-24,26-27,35-36H,7,9-11,14-15H2,1-3H3,(H,32,34)
InChIKeyFFWRVJONODEIBW-UHFFFAOYSA-N
XLogP3.63
TPSA85.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[15-(dimethylamino)-13,14-dihydroxy-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-dien-5-yl]-2H-isoquinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[15-(dimethylamino)-13,14-dihydroxy-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-dien-5-yl]-2H-isoquinolin-3-one?
The IUPAC name of 7-[15-(dimethylamino)-13,14-dihydroxy-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-dien-5-yl]-2H-isoquinolin-3-one (CID 123947097) is 7-[15-(dimethylamino)-13,14-dihydroxy-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-dien-5-yl]-2H-isoquinolin-3-one.
What is the SMILES notation for 7-[15-(dimethylamino)-13,14-dihydroxy-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-dien-5-yl]-2H-isoquinolin-3-one?
The canonical SMILES for 7-[15-(dimethylamino)-13,14-dihydroxy-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-dien-5-yl]-2H-isoquinolin-3-one is CN(C)C1CC23CCC4(O2)C(=CCC2(C)C(c5ccc6cc(=O)[nH]cc6c5)=CCC24)C2CC23C(O)C1O.
What is the InChIKey of 7-[15-(dimethylamino)-13,14-dihydroxy-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-dien-5-yl]-2H-isoquinolin-3-one?
The InChIKey is FFWRVJONODEIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-28-9-8-21-22-14-30(22)27(36)26(35)23(33(2)3)15-29(30)10-11-31(21,37-29)24(28)7-6-20(28)18-5-4-17-13-25(34)32-16-19(17)12-18/h4-6,8,12-13,16,22-24,26-27,35-36H,7,9-11,14-15H2,1-3H3,(H,32,34).
What are the key properties of 7-[15-(dimethylamino)-13,14-dihydroxy-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-dien-5-yl]-2H-isoquinolin-3-one?
7-[15-(dimethylamino)-13,14-dihydroxy-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-dien-5-yl]-2H-isoquinolin-3-one has a molecular weight of 500.64 g/mol, XLogP of 3.63, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[15-(dimethylamino)-13,14-dihydroxy-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-dien-5-yl]-2H-isoquinolin-3-one is sourced from PubChem (CID 123947097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).