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

C27H40N2O4 — CID 110070114

IUPAC12-(cyclohexanecarbonyl)-17-(methoxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
SMILESCOCC12CCCCN(C(=O)C3CCCCC3)CCOc3ccccc3C(=O)N(CC1)CC2
InChIInChI=1S/C27H40N2O4/c1-32-21-27-13-7-8-16-28(25(30)22-9-3-2-4-10-22)19-20-33-24-12-6-5-11-23(24)26(31)29(17-14-27)18-15-27/h5-6,11-12,22H,2-4,7-10,13-21H2,1H3
InChIKeyYMNZZLPJHJPXBH-UHFFFAOYSA-N
MW456.63 g/mol
LogP4.53
Rot. Bonds3

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

12-(cyclohexanecarbonyl)-17-(methoxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one (PubChem CID 110070114) has the molecular formula C27H40N2O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is 12-(cyclohexanecarbonyl)-17-(methoxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one.

Molecular Properties

Compound Name12-(cyclohexanecarbonyl)-17-(methoxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
PubChem CID110070114
Molecular FormulaC27H40N2O4
Molecular Weight456.63 g/mol
Exact Mass456.30
IUPAC Name12-(cyclohexanecarbonyl)-17-(methoxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
SMILESCOCC12CCCCN(C(=O)C3CCCCC3)CCOc3ccccc3C(=O)N(CC1)CC2
InChIInChI=1S/C27H40N2O4/c1-32-21-27-13-7-8-16-28(25(30)22-9-3-2-4-10-22)19-20-33-24-12-6-5-11-23(24)26(31)29(17-14-27)18-15-27/h5-6,11-12,22H,2-4,7-10,13-21H2,1H3
InChIKeyYMNZZLPJHJPXBH-UHFFFAOYSA-N
XLogP4.53
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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-(1,5-dimethylpyrazole-3-carbonyl)-17-(methoxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110070106
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
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
12-(pyridine-2-carbonyl)-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110071279
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-(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
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
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

Frequently Asked Questions

What is the IUPAC name of 12-(cyclohexanecarbonyl)-17-(methoxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
The IUPAC name of 12-(cyclohexanecarbonyl)-17-(methoxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one (CID 110070114) is 12-(cyclohexanecarbonyl)-17-(methoxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one.
What is the SMILES notation for 12-(cyclohexanecarbonyl)-17-(methoxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
The canonical SMILES for 12-(cyclohexanecarbonyl)-17-(methoxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one is COCC12CCCCN(C(=O)C3CCCCC3)CCOc3ccccc3C(=O)N(CC1)CC2.
What is the InChIKey of 12-(cyclohexanecarbonyl)-17-(methoxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
The InChIKey is YMNZZLPJHJPXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O4/c1-32-21-27-13-7-8-16-28(25(30)22-9-3-2-4-10-22)19-20-33-24-12-6-5-11-23(24)26(31)29(17-14-27)18-15-27/h5-6,11-12,22H,2-4,7-10,13-21H2,1H3.
What are the key properties of 12-(cyclohexanecarbonyl)-17-(methoxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
12-(cyclohexanecarbonyl)-17-(methoxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one has a molecular weight of 456.63 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(cyclohexanecarbonyl)-17-(methoxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one is sourced from PubChem (CID 110070114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).