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

C26H33N3O4 — CID 110070206

IUPAC17-(hydroxymethyl)-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
SMILESO=C(Cc1cccnc1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1
InChIInChI=1S/C26H33N3O4/c30-20-26-9-3-4-13-28(24(31)18-21-6-5-12-27-19-21)16-17-33-23-8-2-1-7-22(23)25(32)29(14-10-26)15-11-26/h1-2,5-8,12,19,30H,3-4,9-11,13-18,20H2
InChIKeyVJLPFZUWKHGMQK-UHFFFAOYSA-N
MW451.57 g/mol
LogP2.93
Rot. Bonds3

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

17-(hydroxymethyl)-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one (PubChem CID 110070206) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 17-(hydroxymethyl)-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one.

Molecular Properties

Compound Name17-(hydroxymethyl)-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
PubChem CID110070206
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name17-(hydroxymethyl)-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
SMILESO=C(Cc1cccnc1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1
InChIInChI=1S/C26H33N3O4/c30-20-26-9-3-4-13-28(24(31)18-21-6-5-12-27-19-21)16-17-33-23-8-2-1-7-22(23)25(32)29(14-10-26)15-11-26/h1-2,5-8,12,19,30H,3-4,9-11,13-18,20H2
InChIKeyVJLPFZUWKHGMQK-UHFFFAOYSA-N
XLogP2.93
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-oxo-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide
CID 110069375
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-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-(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
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-(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
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
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-(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
N-methyl-2-oxo-12-(pyridine-3-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide
CID 110069444

Frequently Asked Questions

What is the IUPAC name of 17-(hydroxymethyl)-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
The IUPAC name of 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) is 17-(hydroxymethyl)-12-(2-pyridin-3-ylacetyl)-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-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
The canonical SMILES for 17-(hydroxymethyl)-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one is O=C(Cc1cccnc1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1.
What is the InChIKey of 17-(hydroxymethyl)-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
The InChIKey is VJLPFZUWKHGMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c30-20-26-9-3-4-13-28(24(31)18-21-6-5-12-27-19-21)16-17-33-23-8-2-1-7-22(23)25(32)29(14-10-26)15-11-26/h1-2,5-8,12,19,30H,3-4,9-11,13-18,20H2.
What are the key properties of 17-(hydroxymethyl)-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
17-(hydroxymethyl)-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one has a molecular weight of 451.57 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(hydroxymethyl)-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one is sourced from PubChem (CID 110070206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).