17-(hydroxymethyl)-12-(1-methylpiperidine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one

C26H39N3O4 — CID 110072115

IUPAC17-(hydroxymethyl)-12-(1-methylpiperidine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
SMILESCN1CCC(C(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)CC1
InChIInChI=1S/C26H39N3O4/c1-27-14-8-21(9-15-27)24(31)28-13-5-4-10-26(20-30)11-16-29(17-12-26)25(32)22-6-2-3-7-23(22)33-19-18-28/h2-3,6-7,21,30H,4-5,8-20H2,1H3
InChIKeyUQBFZOUSXCRDCB-UHFFFAOYSA-N
MW457.62 g/mol
LogP2.63
Rot. Bonds2

About 17-(hydroxymethyl)-12-(1-methylpiperidine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one

17-(hydroxymethyl)-12-(1-methylpiperidine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one (PubChem CID 110072115) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is 17-(hydroxymethyl)-12-(1-methylpiperidine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one.

Molecular Properties

Compound Name17-(hydroxymethyl)-12-(1-methylpiperidine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
PubChem CID110072115
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Name17-(hydroxymethyl)-12-(1-methylpiperidine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
SMILESCN1CCC(C(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)CC1
InChIInChI=1S/C26H39N3O4/c1-27-14-8-21(9-15-27)24(31)28-13-5-4-10-26(20-30)11-16-29(17-12-26)25(32)22-6-2-3-7-23(22)33-19-18-28/h2-3,6-7,21,30H,4-5,8-20H2,1H3
InChIKeyUQBFZOUSXCRDCB-UHFFFAOYSA-N
XLogP2.63
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
12-(cyclohexanecarbonyl)-17-(methoxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110070114
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
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-(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
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-(3-methylpyridine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110072059
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-(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
2-cyclopropyl-1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]ethanone
CID 110070151
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

Frequently Asked Questions

What is the IUPAC name of 17-(hydroxymethyl)-12-(1-methylpiperidine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
The IUPAC name of 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) is 17-(hydroxymethyl)-12-(1-methylpiperidine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one.
What is the SMILES notation for 17-(hydroxymethyl)-12-(1-methylpiperidine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
The canonical SMILES for 17-(hydroxymethyl)-12-(1-methylpiperidine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one is CN1CCC(C(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)CC1.
What is the InChIKey of 17-(hydroxymethyl)-12-(1-methylpiperidine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
The InChIKey is UQBFZOUSXCRDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-27-14-8-21(9-15-27)24(31)28-13-5-4-10-26(20-30)11-16-29(17-12-26)25(32)22-6-2-3-7-23(22)33-19-18-28/h2-3,6-7,21,30H,4-5,8-20H2,1H3.
What are the key properties of 17-(hydroxymethyl)-12-(1-methylpiperidine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
17-(hydroxymethyl)-12-(1-methylpiperidine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one has a molecular weight of 457.62 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(hydroxymethyl)-12-(1-methylpiperidine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one is sourced from PubChem (CID 110072115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).