(3S,5R)-3-imidazol-1-yl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane

C16H23N5O — CID 124519937

IUPAC(3S,5R)-3-imidazol-1-yl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
SMILESCn1cc(CN2CCC[C@@]3(C[C@H](n4ccnc4)CO3)C2)cn1
InChIInChI=1S/C16H23N5O/c1-19-9-14(8-18-19)10-20-5-2-3-16(12-20)7-15(11-22-16)21-6-4-17-13-21/h4,6,8-9,13,15H,2-3,5,7,10-12H2,1H3/t15-,16+/m0/s1
InChIKeyGMTRBYDZPCYKBM-JKSUJKDBSA-N
MW301.39 g/mol
LogP1.61
Rot. Bonds3

About (3S,5R)-3-imidazol-1-yl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane

(3S,5R)-3-imidazol-1-yl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane (PubChem CID 124519937) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is (3S,5R)-3-imidazol-1-yl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S,5R)-3-imidazol-1-yl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
PubChem CID124519937
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name(3S,5R)-3-imidazol-1-yl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
SMILESCn1cc(CN2CCC[C@@]3(C[C@H](n4ccnc4)CO3)C2)cn1
InChIInChI=1S/C16H23N5O/c1-19-9-14(8-18-19)10-20-5-2-3-16(12-20)7-15(11-22-16)21-6-4-17-13-21/h4,6,8-9,13,15H,2-3,5,7,10-12H2,1H3/t15-,16+/m0/s1
InChIKeyGMTRBYDZPCYKBM-JKSUJKDBSA-N
XLogP1.61
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-imidazol-1-yl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3S,5R)-3-imidazol-1-yl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane (CID 124519937) is (3S,5R)-3-imidazol-1-yl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3S,5R)-3-imidazol-1-yl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3S,5R)-3-imidazol-1-yl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane is Cn1cc(CN2CCC[C@@]3(C[C@H](n4ccnc4)CO3)C2)cn1.
What is the InChIKey of (3S,5R)-3-imidazol-1-yl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is GMTRBYDZPCYKBM-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H23N5O/c1-19-9-14(8-18-19)10-20-5-2-3-16(12-20)7-15(11-22-16)21-6-4-17-13-21/h4,6,8-9,13,15H,2-3,5,7,10-12H2,1H3/t15-,16+/m0/s1.
What are the key properties of (3S,5R)-3-imidazol-1-yl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane?
(3S,5R)-3-imidazol-1-yl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 301.39 g/mol, XLogP of 1.61, 3 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-yl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 124519937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).