1-[(1S,5S)-7-(1H-imidazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-(4-methoxyphenyl)ethanone

C20H26N4O3 — CID 135089601

IUPAC1-[(1S,5S)-7-(1H-imidazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2C[C@H]3COC[C@@H]2CN(Cc2cnc[nH]2)C3)cc1
InChIInChI=1S/C20H26N4O3/c1-26-19-4-2-15(3-5-19)6-20(25)24-9-16-8-23(10-17-7-21-14-22-17)11-18(24)13-27-12-16/h2-5,7,14,16,18H,6,8-13H2,1H3,(H,21,22)/t16-,18-/m0/s1
InChIKeyRYDXRZPLUZMPJP-WMZOPIPTSA-N
MW370.45 g/mol
LogP1.32
Rot. Bonds5

About 1-[(1S,5S)-7-(1H-imidazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-(4-methoxyphenyl)ethanone

1-[(1S,5S)-7-(1H-imidazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 135089601) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[(1S,5S)-7-(1H-imidazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(1S,5S)-7-(1H-imidazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID135089601
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name1-[(1S,5S)-7-(1H-imidazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2C[C@H]3COC[C@@H]2CN(Cc2cnc[nH]2)C3)cc1
InChIInChI=1S/C20H26N4O3/c1-26-19-4-2-15(3-5-19)6-20(25)24-9-16-8-23(10-17-7-21-14-22-17)11-18(24)13-27-12-16/h2-5,7,14,16,18H,6,8-13H2,1H3,(H,21,22)/t16-,18-/m0/s1
InChIKeyRYDXRZPLUZMPJP-WMZOPIPTSA-N
XLogP1.32
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,5S)-7-(1H-imidazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-(4-methoxyphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-7-(1H-imidazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[(1S,5S)-7-(1H-imidazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-(4-methoxyphenyl)ethanone (CID 135089601) is 1-[(1S,5S)-7-(1H-imidazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(1S,5S)-7-(1H-imidazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(1S,5S)-7-(1H-imidazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2C[C@H]3COC[C@@H]2CN(Cc2cnc[nH]2)C3)cc1.
What is the InChIKey of 1-[(1S,5S)-7-(1H-imidazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is RYDXRZPLUZMPJP-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-26-19-4-2-15(3-5-19)6-20(25)24-9-16-8-23(10-17-7-21-14-22-17)11-18(24)13-27-12-16/h2-5,7,14,16,18H,6,8-13H2,1H3,(H,21,22)/t16-,18-/m0/s1.
What are the key properties of 1-[(1S,5S)-7-(1H-imidazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-(4-methoxyphenyl)ethanone?
1-[(1S,5S)-7-(1H-imidazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 370.45 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-7-(1H-imidazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 135089601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).