(3S,5R)-3-(imidazol-1-ylmethyl)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane

C18H24N4O2 — CID 98814782

IUPAC(3S,5R)-3-(imidazol-1-ylmethyl)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESc1ccc(CN2CCOC[C@@]3(C[C@@H](Cn4ccnc4)CO3)C2)nc1
InChIInChI=1S/C18H24N4O2/c1-2-4-20-17(3-1)11-21-7-8-23-14-18(13-21)9-16(12-24-18)10-22-6-5-19-15-22/h1-6,15-16H,7-14H2/t16-,18+/m0/s1
InChIKeyRYNNEYGXEHNJQA-FUHWJXTLSA-N
MW328.42 g/mol
LogP1.59
Rot. Bonds4

About (3S,5R)-3-(imidazol-1-ylmethyl)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane

(3S,5R)-3-(imidazol-1-ylmethyl)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane (PubChem CID 98814782) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (3S,5R)-3-(imidazol-1-ylmethyl)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane.

Molecular Properties

Compound Name(3S,5R)-3-(imidazol-1-ylmethyl)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
PubChem CID98814782
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(3S,5R)-3-(imidazol-1-ylmethyl)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESc1ccc(CN2CCOC[C@@]3(C[C@@H](Cn4ccnc4)CO3)C2)nc1
InChIInChI=1S/C18H24N4O2/c1-2-4-20-17(3-1)11-21-7-8-23-14-18(13-21)9-16(12-24-18)10-22-6-5-19-15-22/h1-6,15-16H,7-14H2/t16-,18+/m0/s1
InChIKeyRYNNEYGXEHNJQA-FUHWJXTLSA-N
XLogP1.59
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5R)-7-(pyridin-2-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124520018
(3S,5S)-3-(imidazol-1-ylmethyl)-7-[(5-methylfuran-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814772
N,N-dimethyl-1-[(3R,5R)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine
CID 97375201
(3S,5S)-3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814770
(3S,5S)-3-(imidazol-1-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814780
9-(pyridin-2-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 134072573
(1-fluorocyclopropyl)-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 131684175
3-(morpholin-4-ylmethyl)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155835612
(3S,5S)-3-imidazol-1-yl-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 124519946
7-[(4-fluorophenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131645137
(3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98778571
(3S,5R)-7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98778570

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-(imidazol-1-ylmethyl)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The IUPAC name of (3S,5R)-3-(imidazol-1-ylmethyl)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane (CID 98814782) is (3S,5R)-3-(imidazol-1-ylmethyl)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane.
What is the SMILES notation for (3S,5R)-3-(imidazol-1-ylmethyl)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The canonical SMILES for (3S,5R)-3-(imidazol-1-ylmethyl)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane is c1ccc(CN2CCOC[C@@]3(C[C@@H](Cn4ccnc4)CO3)C2)nc1.
What is the InChIKey of (3S,5R)-3-(imidazol-1-ylmethyl)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The InChIKey is RYNNEYGXEHNJQA-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-2-4-20-17(3-1)11-21-7-8-23-14-18(13-21)9-16(12-24-18)10-22-6-5-19-15-22/h1-6,15-16H,7-14H2/t16-,18+/m0/s1.
What are the key properties of (3S,5R)-3-(imidazol-1-ylmethyl)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
(3S,5R)-3-(imidazol-1-ylmethyl)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane has a molecular weight of 328.42 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(imidazol-1-ylmethyl)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane is sourced from PubChem (CID 98814782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).