(3S,5S)-3-(imidazol-1-ylmethyl)-7-[(5-methylfuran-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane

C18H25N3O3 — CID 98814772

IUPAC(3S,5S)-3-(imidazol-1-ylmethyl)-7-[(5-methylfuran-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESCc1ccc(CN2CCOC[C@]3(C[C@@H](Cn4ccnc4)CO3)C2)o1
InChIInChI=1S/C18H25N3O3/c1-15-2-3-17(24-15)10-20-6-7-22-13-18(12-20)8-16(11-23-18)9-21-5-4-19-14-21/h2-5,14,16H,6-13H2,1H3/t16-,18-/m0/s1
InChIKeyOACJGUNKKLGUIH-WMZOPIPTSA-N
MW331.42 g/mol
LogP2.09
Rot. Bonds4

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

(3S,5S)-3-(imidazol-1-ylmethyl)-7-[(5-methylfuran-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane (PubChem CID 98814772) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3S,5S)-3-(imidazol-1-ylmethyl)-7-[(5-methylfuran-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane.

Molecular Properties

Compound Name(3S,5S)-3-(imidazol-1-ylmethyl)-7-[(5-methylfuran-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane
PubChem CID98814772
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(3S,5S)-3-(imidazol-1-ylmethyl)-7-[(5-methylfuran-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESCc1ccc(CN2CCOC[C@]3(C[C@@H](Cn4ccnc4)CO3)C2)o1
InChIInChI=1S/C18H25N3O3/c1-15-2-3-17(24-15)10-20-6-7-22-13-18(12-20)8-16(11-23-18)9-21-5-4-19-14-21/h2-5,14,16H,6-13H2,1H3/t16-,18-/m0/s1
InChIKeyOACJGUNKKLGUIH-WMZOPIPTSA-N
XLogP2.09
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,5S)-7-[(5-methylfuran-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814720
(3S,5S)-3-(imidazol-1-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814780
(3S,5R)-3-(imidazol-1-ylmethyl)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814782
(3S,5S)-3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814770
3-imidazol-1-yl-9-[(5-methylfuran-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
CID 131661175
(1-fluorocyclopropyl)-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 131684175
7-[(4-fluorophenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131645137
(6S)-4-[(5-methylfuran-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97372989
4-[(5-methylfuran-2-yl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 118743620
(6S)-8-[(5-methylfuran-2-yl)methyl]-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374598
(3S,5R)-7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98778570
(3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98778571

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(imidazol-1-ylmethyl)-7-[(5-methylfuran-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane?
The IUPAC name of (3S,5S)-3-(imidazol-1-ylmethyl)-7-[(5-methylfuran-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane (CID 98814772) is (3S,5S)-3-(imidazol-1-ylmethyl)-7-[(5-methylfuran-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane.
What is the SMILES notation for (3S,5S)-3-(imidazol-1-ylmethyl)-7-[(5-methylfuran-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane?
The canonical SMILES for (3S,5S)-3-(imidazol-1-ylmethyl)-7-[(5-methylfuran-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane is Cc1ccc(CN2CCOC[C@]3(C[C@@H](Cn4ccnc4)CO3)C2)o1.
What is the InChIKey of (3S,5S)-3-(imidazol-1-ylmethyl)-7-[(5-methylfuran-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane?
The InChIKey is OACJGUNKKLGUIH-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-15-2-3-17(24-15)10-20-6-7-22-13-18(12-20)8-16(11-23-18)9-21-5-4-19-14-21/h2-5,14,16H,6-13H2,1H3/t16-,18-/m0/s1.
What are the key properties of (3S,5S)-3-(imidazol-1-ylmethyl)-7-[(5-methylfuran-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane?
(3S,5S)-3-(imidazol-1-ylmethyl)-7-[(5-methylfuran-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane has a molecular weight of 331.42 g/mol, XLogP of 2.09, 4 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-[(5-methylfuran-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane is sourced from PubChem (CID 98814772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).