N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride

C16H23Cl2N7O2 — CID 154892684

IUPACN-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCc1nc(-c2ncccn2)no1)C1CC2(CCNCC2)CN1
InChIInChI=1S/C16H21N7O2.2ClH/c24-15(11-8-16(10-21-11)2-6-17-7-3-16)20-9-12-22-14(23-25-12)13-18-4-1-5-19-13;;/h1,4-5,11,17,21H,2-3,6-10H2,(H,20,24);2*1H
InChIKeyJJVZNTRDSLKEMJ-UHFFFAOYSA-N
MW416.31 g/mol
LogP0.72
Rot. Bonds4

About N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride

N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride (PubChem CID 154892684) has the molecular formula C16H23Cl2N7O2 and a molecular weight of 416.31 g/mol. Its IUPAC name is N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride
PubChem CID154892684
Molecular FormulaC16H23Cl2N7O2
Molecular Weight416.31 g/mol
Exact Mass415.13
IUPAC NameN-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCc1nc(-c2ncccn2)no1)C1CC2(CCNCC2)CN1
InChIInChI=1S/C16H21N7O2.2ClH/c24-15(11-8-16(10-21-11)2-6-17-7-3-16)20-9-12-22-14(23-25-12)13-18-4-1-5-19-13;;/h1,4-5,11,17,21H,2-3,6-10H2,(H,20,24);2*1H
InChIKeyJJVZNTRDSLKEMJ-UHFFFAOYSA-N
XLogP0.72
TPSA117.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride?
The IUPAC name of N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride (CID 154892684) is N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride?
The canonical SMILES for N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride is Cl.Cl.O=C(NCc1nc(-c2ncccn2)no1)C1CC2(CCNCC2)CN1.
What is the InChIKey of N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride?
The InChIKey is JJVZNTRDSLKEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O2.2ClH/c24-15(11-8-16(10-21-11)2-6-17-7-3-16)20-9-12-22-14(23-25-12)13-18-4-1-5-19-13;;/h1,4-5,11,17,21H,2-3,6-10H2,(H,20,24);2*1H.
What are the key properties of N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride?
N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride has a molecular weight of 416.31 g/mol, XLogP of 0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride is sourced from PubChem (CID 154892684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).