1-(hydroxymethyl)-4-methyl-5-methylidene-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-8-one

C22H26N2O3 — CID 155699769

IUPAC1-(hydroxymethyl)-4-methyl-5-methylidene-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-8-one
SMILESC=C1C(C)=CN2C(=C1OCc1ccccc1)C(=O)N1CCCCC2(CO)C1
InChIInChI=1S/C22H26N2O3/c1-16-12-24-19(20(17(16)2)27-13-18-8-4-3-5-9-18)21(26)23-11-7-6-10-22(24,14-23)15-25/h3-5,8-9,12,25H,2,6-7,10-11,13-15H2,1H3
InChIKeyWPSXAOILIJXNPD-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.95
Rot. Bonds4

About 1-(hydroxymethyl)-4-methyl-5-methylidene-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-8-one

1-(hydroxymethyl)-4-methyl-5-methylidene-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-8-one (PubChem CID 155699769) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-(hydroxymethyl)-4-methyl-5-methylidene-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-8-one.

Molecular Properties

Compound Name1-(hydroxymethyl)-4-methyl-5-methylidene-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-8-one
PubChem CID155699769
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name1-(hydroxymethyl)-4-methyl-5-methylidene-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-8-one
SMILESC=C1C(C)=CN2C(=C1OCc1ccccc1)C(=O)N1CCCCC2(CO)C1
InChIInChI=1S/C22H26N2O3/c1-16-12-24-19(20(17(16)2)27-13-18-8-4-3-5-9-18)21(26)23-11-7-6-10-22(24,14-23)15-25/h3-5,8-9,12,25H,2,6-7,10-11,13-15H2,1H3
InChIKeyWPSXAOILIJXNPD-UHFFFAOYSA-N
XLogP2.95
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-4-methyl-5-methylidene-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-8-one?
The IUPAC name of 1-(hydroxymethyl)-4-methyl-5-methylidene-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-8-one (CID 155699769) is 1-(hydroxymethyl)-4-methyl-5-methylidene-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-8-one.
What is the SMILES notation for 1-(hydroxymethyl)-4-methyl-5-methylidene-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-8-one?
The canonical SMILES for 1-(hydroxymethyl)-4-methyl-5-methylidene-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-8-one is C=C1C(C)=CN2C(=C1OCc1ccccc1)C(=O)N1CCCCC2(CO)C1.
What is the InChIKey of 1-(hydroxymethyl)-4-methyl-5-methylidene-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-8-one?
The InChIKey is WPSXAOILIJXNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-16-12-24-19(20(17(16)2)27-13-18-8-4-3-5-9-18)21(26)23-11-7-6-10-22(24,14-23)15-25/h3-5,8-9,12,25H,2,6-7,10-11,13-15H2,1H3.
What are the key properties of 1-(hydroxymethyl)-4-methyl-5-methylidene-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-8-one?
1-(hydroxymethyl)-4-methyl-5-methylidene-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-8-one has a molecular weight of 366.46 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-4-methyl-5-methylidene-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-8-one is sourced from PubChem (CID 155699769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).