(3S)-8-methyl-2-propyl-N-[3-(1,2,4-triazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

C18H32N6O — CID 95861178

IUPAC(3S)-8-methyl-2-propyl-N-[3-(1,2,4-triazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCCCN1CC2(CCN(C)CC2)C[C@H]1C(=O)NCCCn1cncn1
InChIInChI=1S/C18H32N6O/c1-3-8-23-13-18(5-10-22(2)11-6-18)12-16(23)17(25)20-7-4-9-24-15-19-14-21-24/h14-16H,3-13H2,1-2H3,(H,20,25)/t16-/m0/s1
InChIKeyWCIAOGWBDOKFRI-INIZCTEOSA-N
MW348.50 g/mol
LogP0.98
Rot. Bonds7

About (3S)-8-methyl-2-propyl-N-[3-(1,2,4-triazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

(3S)-8-methyl-2-propyl-N-[3-(1,2,4-triazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 95861178) has the molecular formula C18H32N6O and a molecular weight of 348.50 g/mol. Its IUPAC name is (3S)-8-methyl-2-propyl-N-[3-(1,2,4-triazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3S)-8-methyl-2-propyl-N-[3-(1,2,4-triazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
PubChem CID95861178
Molecular FormulaC18H32N6O
Molecular Weight348.50 g/mol
Exact Mass348.26
IUPAC Name(3S)-8-methyl-2-propyl-N-[3-(1,2,4-triazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCCCN1CC2(CCN(C)CC2)C[C@H]1C(=O)NCCCn1cncn1
InChIInChI=1S/C18H32N6O/c1-3-8-23-13-18(5-10-22(2)11-6-18)12-16(23)17(25)20-7-4-9-24-15-19-14-21-24/h14-16H,3-13H2,1-2H3,(H,20,25)/t16-/m0/s1
InChIKeyWCIAOGWBDOKFRI-INIZCTEOSA-N
XLogP0.98
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-methyl-2-propyl-N-[3-(1,2,4-triazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3S)-8-methyl-2-propyl-N-[3-(1,2,4-triazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide (CID 95861178) is (3S)-8-methyl-2-propyl-N-[3-(1,2,4-triazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3S)-8-methyl-2-propyl-N-[3-(1,2,4-triazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3S)-8-methyl-2-propyl-N-[3-(1,2,4-triazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide is CCCN1CC2(CCN(C)CC2)C[C@H]1C(=O)NCCCn1cncn1.
What is the InChIKey of (3S)-8-methyl-2-propyl-N-[3-(1,2,4-triazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide?
The InChIKey is WCIAOGWBDOKFRI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H32N6O/c1-3-8-23-13-18(5-10-22(2)11-6-18)12-16(23)17(25)20-7-4-9-24-15-19-14-21-24/h14-16H,3-13H2,1-2H3,(H,20,25)/t16-/m0/s1.
What are the key properties of (3S)-8-methyl-2-propyl-N-[3-(1,2,4-triazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide?
(3S)-8-methyl-2-propyl-N-[3-(1,2,4-triazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 348.50 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-methyl-2-propyl-N-[3-(1,2,4-triazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 95861178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).