8-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane

C23H34N4O2 — CID 91922090

IUPAC8-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane
SMILESCOCC1CN(C)CC12CCN(Cc1ccc(OC)c(Cn3ccnc3)c1)CC2
InChIInChI=1S/C23H34N4O2/c1-25-15-21(16-28-2)23(17-25)6-9-26(10-7-23)13-19-4-5-22(29-3)20(12-19)14-27-11-8-24-18-27/h4-5,8,11-12,18,21H,6-7,9-10,13-17H2,1-3H3
InChIKeyCKPWKHJXLYQSJK-UHFFFAOYSA-N
MW398.55 g/mol
LogP2.73
Rot. Bonds7

About 8-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane

8-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane (PubChem CID 91922090) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 8-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name8-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane
PubChem CID91922090
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name8-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane
SMILESCOCC1CN(C)CC12CCN(Cc1ccc(OC)c(Cn3ccnc3)c1)CC2
InChIInChI=1S/C23H34N4O2/c1-25-15-21(16-28-2)23(17-25)6-9-26(10-7-23)13-19-4-5-22(29-3)20(12-19)14-27-11-8-24-18-27/h4-5,8,11-12,18,21H,6-7,9-10,13-17H2,1-3H3
InChIKeyCKPWKHJXLYQSJK-UHFFFAOYSA-N
XLogP2.73
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane?
The IUPAC name of 8-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane (CID 91922090) is 8-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 8-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 8-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane is COCC1CN(C)CC12CCN(Cc1ccc(OC)c(Cn3ccnc3)c1)CC2.
What is the InChIKey of 8-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane?
The InChIKey is CKPWKHJXLYQSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-25-15-21(16-28-2)23(17-25)6-9-26(10-7-23)13-19-4-5-22(29-3)20(12-19)14-27-11-8-24-18-27/h4-5,8,11-12,18,21H,6-7,9-10,13-17H2,1-3H3.
What are the key properties of 8-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane?
8-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane has a molecular weight of 398.55 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 91922090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).