12-(3,3-dimethylbutanoyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one

C25H38N2O4 — CID 110070234

IUPAC12-(3,3-dimethylbutanoyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
SMILESCC(C)(C)CC(=O)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1
InChIInChI=1S/C25H38N2O4/c1-24(2,3)18-22(29)26-13-7-6-10-25(19-28)11-14-27(15-12-25)23(30)20-8-4-5-9-21(20)31-17-16-26/h4-5,8-9,28H,6-7,10-19H2,1-3H3
InChIKeyJUMVQZCNLVKBFQ-UHFFFAOYSA-N
MW430.59 g/mol
LogP3.73
Rot. Bonds2

About 12-(3,3-dimethylbutanoyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one

12-(3,3-dimethylbutanoyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one (PubChem CID 110070234) has the molecular formula C25H38N2O4 and a molecular weight of 430.59 g/mol. Its IUPAC name is 12-(3,3-dimethylbutanoyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one.

Molecular Properties

Compound Name12-(3,3-dimethylbutanoyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
PubChem CID110070234
Molecular FormulaC25H38N2O4
Molecular Weight430.59 g/mol
Exact Mass430.28
IUPAC Name12-(3,3-dimethylbutanoyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
SMILESCC(C)(C)CC(=O)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1
InChIInChI=1S/C25H38N2O4/c1-24(2,3)18-22(29)26-13-7-6-10-25(19-28)11-14-27(15-12-25)23(30)20-8-4-5-9-21(20)31-17-16-26/h4-5,8-9,28H,6-7,10-19H2,1-3H3
InChIKeyJUMVQZCNLVKBFQ-UHFFFAOYSA-N
XLogP3.73
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-(3,3-dimethylbutanoyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one with MolForge

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Related Compounds

17-(hydroxymethyl)-12-(1-methylpiperidine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110072115
12-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110072116
17-(hydroxymethyl)-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110070206
12-(2-aminopyridine-3-carbonyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110070268
17-(hydroxymethyl)-12-(1H-indole-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110070264
17-(methoxymethyl)-12-(2-pyrazol-1-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110070122
12-(cyclohexanecarbonyl)-17-(methoxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110070114
12-propanoyl-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110071245
17-(methoxymethyl)-12-(1-methylpiperidine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110072065
N-methyl-2-oxo-12-(4,4,4-trifluorobutanoyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide
CID 110069365
12-[2-(4-chlorophenoxy)acetyl]-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110071259
17-(methoxymethyl)-12-(3-methylpyridine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110072059

Frequently Asked Questions

What is the IUPAC name of 12-(3,3-dimethylbutanoyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
The IUPAC name of 12-(3,3-dimethylbutanoyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one (CID 110070234) is 12-(3,3-dimethylbutanoyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one.
What is the SMILES notation for 12-(3,3-dimethylbutanoyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
The canonical SMILES for 12-(3,3-dimethylbutanoyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one is CC(C)(C)CC(=O)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1.
What is the InChIKey of 12-(3,3-dimethylbutanoyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
The InChIKey is JUMVQZCNLVKBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O4/c1-24(2,3)18-22(29)26-13-7-6-10-25(19-28)11-14-27(15-12-25)23(30)20-8-4-5-9-21(20)31-17-16-26/h4-5,8-9,28H,6-7,10-19H2,1-3H3.
What are the key properties of 12-(3,3-dimethylbutanoyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
12-(3,3-dimethylbutanoyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one has a molecular weight of 430.59 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,3-dimethylbutanoyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one is sourced from PubChem (CID 110070234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).