9-(1H-imidazol-5-ylmethyl)-N-[(5-methylpyrimidin-2-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide

C18H24N6O3 — CID 131682613

IUPAC9-(1H-imidazol-5-ylmethyl)-N-[(5-methylpyrimidin-2-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
SMILESCc1cnc(CNC(=O)C2CC3(CO2)CN(Cc2cnc[nH]2)CCO3)nc1
InChIInChI=1S/C18H24N6O3/c1-13-5-20-16(21-6-13)8-22-17(25)15-4-18(11-26-15)10-24(2-3-27-18)9-14-7-19-12-23-14/h5-7,12,15H,2-4,8-11H2,1H3,(H,19,23)(H,22,25)
InChIKeyLTGIZWNGOVUROV-UHFFFAOYSA-N
MW372.43 g/mol
LogP0.18
Rot. Bonds5

About 9-(1H-imidazol-5-ylmethyl)-N-[(5-methylpyrimidin-2-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide

9-(1H-imidazol-5-ylmethyl)-N-[(5-methylpyrimidin-2-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide (PubChem CID 131682613) has the molecular formula C18H24N6O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is 9-(1H-imidazol-5-ylmethyl)-N-[(5-methylpyrimidin-2-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name9-(1H-imidazol-5-ylmethyl)-N-[(5-methylpyrimidin-2-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
PubChem CID131682613
Molecular FormulaC18H24N6O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC Name9-(1H-imidazol-5-ylmethyl)-N-[(5-methylpyrimidin-2-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
SMILESCc1cnc(CNC(=O)C2CC3(CO2)CN(Cc2cnc[nH]2)CCO3)nc1
InChIInChI=1S/C18H24N6O3/c1-13-5-20-16(21-6-13)8-22-17(25)15-4-18(11-26-15)10-24(2-3-27-18)9-14-7-19-12-23-14/h5-7,12,15H,2-4,8-11H2,1H3,(H,19,23)(H,22,25)
InChIKeyLTGIZWNGOVUROV-UHFFFAOYSA-N
XLogP0.18
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(1H-imidazol-5-ylmethyl)-N-[(5-methylpyrimidin-2-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of 9-(1H-imidazol-5-ylmethyl)-N-[(5-methylpyrimidin-2-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide (CID 131682613) is 9-(1H-imidazol-5-ylmethyl)-N-[(5-methylpyrimidin-2-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for 9-(1H-imidazol-5-ylmethyl)-N-[(5-methylpyrimidin-2-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for 9-(1H-imidazol-5-ylmethyl)-N-[(5-methylpyrimidin-2-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide is Cc1cnc(CNC(=O)C2CC3(CO2)CN(Cc2cnc[nH]2)CCO3)nc1.
What is the InChIKey of 9-(1H-imidazol-5-ylmethyl)-N-[(5-methylpyrimidin-2-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is LTGIZWNGOVUROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3/c1-13-5-20-16(21-6-13)8-22-17(25)15-4-18(11-26-15)10-24(2-3-27-18)9-14-7-19-12-23-14/h5-7,12,15H,2-4,8-11H2,1H3,(H,19,23)(H,22,25).
What are the key properties of 9-(1H-imidazol-5-ylmethyl)-N-[(5-methylpyrimidin-2-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide?
9-(1H-imidazol-5-ylmethyl)-N-[(5-methylpyrimidin-2-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1H-imidazol-5-ylmethyl)-N-[(5-methylpyrimidin-2-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 131682613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).