(3S,5S)-3-(imidazol-1-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane

C20H27N3O3 — CID 98814780

IUPAC(3S,5S)-3-(imidazol-1-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESCOc1ccc(CN2CCOC[C@]3(C[C@@H](Cn4ccnc4)CO3)C2)cc1
InChIInChI=1S/C20H27N3O3/c1-24-19-4-2-17(3-5-19)11-22-8-9-25-15-20(14-22)10-18(13-26-20)12-23-7-6-21-16-23/h2-7,16,18H,8-15H2,1H3/t18-,20-/m0/s1
InChIKeyMJUFYZKUQWDMKV-ICSRJNTNSA-N
MW357.45 g/mol
LogP2.20
Rot. Bonds5

About (3S,5S)-3-(imidazol-1-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane

(3S,5S)-3-(imidazol-1-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane (PubChem CID 98814780) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (3S,5S)-3-(imidazol-1-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane.

Molecular Properties

Compound Name(3S,5S)-3-(imidazol-1-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane
PubChem CID98814780
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(3S,5S)-3-(imidazol-1-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESCOc1ccc(CN2CCOC[C@]3(C[C@@H](Cn4ccnc4)CO3)C2)cc1
InChIInChI=1S/C20H27N3O3/c1-24-19-4-2-17(3-5-19)11-22-8-9-25-15-20(14-22)10-18(13-26-20)12-23-7-6-21-16-23/h2-7,16,18H,8-15H2,1H3/t18-,20-/m0/s1
InChIKeyMJUFYZKUQWDMKV-ICSRJNTNSA-N
XLogP2.20
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,5S)-3-(imidazol-1-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,5S)-3-(imidazol-1-ylmethyl)-7-[(5-methylfuran-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814772
(3S,5S)-3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814770
7-[(4-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155841234
(3S,5R)-3-(imidazol-1-ylmethyl)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814782
7-[(4-fluorophenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131645137
N-[[(3S,5S)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine
CID 97375228
(1-fluorocyclopropyl)-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 131684175
N-methyl-N-[[(3R,5S)-7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine
CID 124519988
(6S)-4-[(4-methoxyphenyl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97372995
1-[(3S,5S)-7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine
CID 97375192
(6S)-4-[(4-methoxyphenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373139
(3S,5S)-7-[(5-methylfuran-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814720

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(imidazol-1-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane?
The IUPAC name of (3S,5S)-3-(imidazol-1-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane (CID 98814780) is (3S,5S)-3-(imidazol-1-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane.
What is the SMILES notation for (3S,5S)-3-(imidazol-1-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane?
The canonical SMILES for (3S,5S)-3-(imidazol-1-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane is COc1ccc(CN2CCOC[C@]3(C[C@@H](Cn4ccnc4)CO3)C2)cc1.
What is the InChIKey of (3S,5S)-3-(imidazol-1-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane?
The InChIKey is MJUFYZKUQWDMKV-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-24-19-4-2-17(3-5-19)11-22-8-9-25-15-20(14-22)10-18(13-26-20)12-23-7-6-21-16-23/h2-7,16,18H,8-15H2,1H3/t18-,20-/m0/s1.
What are the key properties of (3S,5S)-3-(imidazol-1-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane?
(3S,5S)-3-(imidazol-1-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane has a molecular weight of 357.45 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(imidazol-1-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane is sourced from PubChem (CID 98814780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).