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

C29H40N2O4 — CID 110070149

IUPAC1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-3-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1CCC(=O)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1
InChIInChI=1S/C29H40N2O4/c1-34-26-10-4-2-8-24(26)12-13-28(33)31-17-7-6-14-29(23-32)15-18-30(19-16-29)22-25-9-3-5-11-27(25)35-21-20-31/h2-5,8-11,32H,6-7,12-23H2,1H3
InChIKeyJPZYAMWFGYKVLZ-UHFFFAOYSA-N
MW480.65 g/mol
LogP4.29
Rot. Bonds5

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

1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-3-(2-methoxyphenyl)propan-1-one (PubChem CID 110070149) has the molecular formula C29H40N2O4 and a molecular weight of 480.65 g/mol. Its IUPAC name is 1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-3-(2-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-3-(2-methoxyphenyl)propan-1-one
PubChem CID110070149
Molecular FormulaC29H40N2O4
Molecular Weight480.65 g/mol
Exact Mass480.30
IUPAC Name1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-3-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1CCC(=O)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1
InChIInChI=1S/C29H40N2O4/c1-34-26-10-4-2-8-24(26)12-13-28(33)31-17-7-6-14-29(23-32)15-18-30(19-16-29)22-25-9-3-5-11-27(25)35-21-20-31/h2-5,8-11,32H,6-7,12-23H2,1H3
InChIKeyJPZYAMWFGYKVLZ-UHFFFAOYSA-N
XLogP4.29
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-pyridin-2-ylmethanone
CID 110070178
1-(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-3-(2-methoxyphenyl)propan-1-one
CID 110075681
3-(2-methoxyphenyl)-1-(1,3-oxazinan-3-yl)propan-1-one
CID 110739649
1-[4-[3-(2-methoxyphenyl)propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55471047
3-(2-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110755813
1-[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 99787961
1'-[4-(2-methoxyphenyl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110065517
1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one
CID 82090865
methyl 4-[3-(2-methoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 110365875
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
1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-3-phenylpropan-1-one
CID 110067231

Frequently Asked Questions

What is the IUPAC name of 1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-3-(2-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-3-(2-methoxyphenyl)propan-1-one (CID 110070149) is 1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-3-(2-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-3-(2-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-3-(2-methoxyphenyl)propan-1-one is COc1ccccc1CCC(=O)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1.
What is the InChIKey of 1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-3-(2-methoxyphenyl)propan-1-one?
The InChIKey is JPZYAMWFGYKVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O4/c1-34-26-10-4-2-8-24(26)12-13-28(33)31-17-7-6-14-29(23-32)15-18-30(19-16-29)22-25-9-3-5-11-27(25)35-21-20-31/h2-5,8-11,32H,6-7,12-23H2,1H3.
What are the key properties of 1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-3-(2-methoxyphenyl)propan-1-one?
1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-3-(2-methoxyphenyl)propan-1-one has a molecular weight of 480.65 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-3-(2-methoxyphenyl)propan-1-one is sourced from PubChem (CID 110070149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).