6-[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-1-one

C31H36N2O4 — CID 123368580

IUPAC6-[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-1-one
SMILESCN(C)C1CC23CCC4(O2)C(=CCC2(C)C(c5ccc6c(=O)[nH]ccc6c5)=CCC24)C2CC23C(O)C1O
InChIInChI=1S/C31H36N2O4/c1-28-10-8-21-22-15-30(22)26(35)25(34)23(33(2)3)16-29(30)11-12-31(21,37-29)24(28)7-6-20(28)18-4-5-19-17(14-18)9-13-32-27(19)36/h4-6,8-9,13-14,22-26,34-35H,7,10-12,15-16H2,1-3H3,(H,32,36)
InChIKeyOBOWYWUDRLQYLY-UHFFFAOYSA-N
MW500.64 g/mol
LogP3.63
Rot. Bonds2

About 6-[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-1-one

6-[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-1-one (PubChem CID 123368580) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 6-[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-1-one.

Molecular Properties

Compound Name6-[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-1-one
PubChem CID123368580
Molecular FormulaC31H36N2O4
Molecular Weight500.64 g/mol
Exact Mass500.27
IUPAC Name6-[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-1-one
SMILESCN(C)C1CC23CCC4(O2)C(=CCC2(C)C(c5ccc6c(=O)[nH]ccc6c5)=CCC24)C2CC23C(O)C1O
InChIInChI=1S/C31H36N2O4/c1-28-10-8-21-22-15-30(22)26(35)25(34)23(33(2)3)16-29(30)11-12-31(21,37-29)24(28)7-6-20(28)18-4-5-19-17(14-18)9-13-32-27(19)36/h4-6,8-9,13-14,22-26,34-35H,7,10-12,15-16H2,1-3H3,(H,32,36)
InChIKeyOBOWYWUDRLQYLY-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 6-[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-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[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-1-one?
The IUPAC name of 6-[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-1-one (CID 123368580) is 6-[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-1-one.
What is the SMILES notation for 6-[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-1-one?
The canonical SMILES for 6-[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-1-one is CN(C)C1CC23CCC4(O2)C(=CCC2(C)C(c5ccc6c(=O)[nH]ccc6c5)=CCC24)C2CC23C(O)C1O.
What is the InChIKey of 6-[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-1-one?
The InChIKey is OBOWYWUDRLQYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-28-10-8-21-22-15-30(22)26(35)25(34)23(33(2)3)16-29(30)11-12-31(21,37-29)24(28)7-6-20(28)18-4-5-19-17(14-18)9-13-32-27(19)36/h4-6,8-9,13-14,22-26,34-35H,7,10-12,15-16H2,1-3H3,(H,32,36).
What are the key properties of 6-[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-1-one?
6-[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-1-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 6-[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-1-one is sourced from PubChem (CID 123368580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).