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

C27H35N3O4 — CID 110072059

IUPAC17-(methoxymethyl)-12-(3-methylpyridine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
SMILESCOCC12CCCCN(C(=O)c3ccncc3C)CCOc3ccccc3C(=O)N(CC1)CC2
InChIInChI=1S/C27H35N3O4/c1-21-19-28-13-9-22(21)25(31)29-14-6-5-10-27(20-33-2)11-15-30(16-12-27)26(32)23-7-3-4-8-24(23)34-18-17-29/h3-4,7-9,13,19H,5-6,10-12,14-18,20H2,1-2H3
InChIKeyXMHDTOZQXYKNJY-UHFFFAOYSA-N
MW465.59 g/mol
LogP3.96
Rot. Bonds3

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

17-(methoxymethyl)-12-(3-methylpyridine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one (PubChem CID 110072059) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 17-(methoxymethyl)-12-(3-methylpyridine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one.

Molecular Properties

Compound Name17-(methoxymethyl)-12-(3-methylpyridine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
PubChem CID110072059
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name17-(methoxymethyl)-12-(3-methylpyridine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
SMILESCOCC12CCCCN(C(=O)c3ccncc3C)CCOc3ccccc3C(=O)N(CC1)CC2
InChIInChI=1S/C27H35N3O4/c1-21-19-28-13-9-22(21)25(31)29-14-6-5-10-27(20-33-2)11-15-30(16-12-27)26(32)23-7-3-4-8-24(23)34-18-17-29/h3-4,7-9,13,19H,5-6,10-12,14-18,20H2,1-2H3
InChIKeyXMHDTOZQXYKNJY-UHFFFAOYSA-N
XLogP3.96
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 17-(methoxymethyl)-12-(3-methylpyridine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
The IUPAC name of 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) is 17-(methoxymethyl)-12-(3-methylpyridine-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-(methoxymethyl)-12-(3-methylpyridine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
The canonical SMILES for 17-(methoxymethyl)-12-(3-methylpyridine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one is COCC12CCCCN(C(=O)c3ccncc3C)CCOc3ccccc3C(=O)N(CC1)CC2.
What is the InChIKey of 17-(methoxymethyl)-12-(3-methylpyridine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
The InChIKey is XMHDTOZQXYKNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-21-19-28-13-9-22(21)25(31)29-14-6-5-10-27(20-33-2)11-15-30(16-12-27)26(32)23-7-3-4-8-24(23)34-18-17-29/h3-4,7-9,13,19H,5-6,10-12,14-18,20H2,1-2H3.
What are the key properties of 17-(methoxymethyl)-12-(3-methylpyridine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
17-(methoxymethyl)-12-(3-methylpyridine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one has a molecular weight of 465.59 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(methoxymethyl)-12-(3-methylpyridine-4-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one is sourced from PubChem (CID 110072059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).