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

C20H28N6O — CID 95716256

IUPAC(3S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
SMILESO=C(NCc1nncn1CCc1ccccc1)[C@@H]1CC2(CCNCC2)CN1
InChIInChI=1S/C20H28N6O/c27-19(17-12-20(14-23-17)7-9-21-10-8-20)22-13-18-25-24-15-26(18)11-6-16-4-2-1-3-5-16/h1-5,15,17,21,23H,6-14H2,(H,22,27)/t17-/m0/s1
InChIKeyDBLLXAPHORGGQY-KRWDZBQOSA-N
MW368.49 g/mol
LogP0.87
Rot. Bonds6

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

(3S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 95716256) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is (3S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
PubChem CID95716256
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name(3S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
SMILESO=C(NCc1nncn1CCc1ccccc1)[C@@H]1CC2(CCNCC2)CN1
InChIInChI=1S/C20H28N6O/c27-19(17-12-20(14-23-17)7-9-21-10-8-20)22-13-18-25-24-15-26(18)11-6-16-4-2-1-3-5-16/h1-5,15,17,21,23H,6-14H2,(H,22,27)/t17-/m0/s1
InChIKeyDBLLXAPHORGGQY-KRWDZBQOSA-N
XLogP0.87
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide (CID 95716256) is (3S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide is O=C(NCc1nncn1CCc1ccccc1)[C@@H]1CC2(CCNCC2)CN1.
What is the InChIKey of (3S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide?
The InChIKey is DBLLXAPHORGGQY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N6O/c27-19(17-12-20(14-23-17)7-9-21-10-8-20)22-13-18-25-24-15-26(18)11-6-16-4-2-1-3-5-16/h1-5,15,17,21,23H,6-14H2,(H,22,27)/t17-/m0/s1.
What are the key properties of (3S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide?
(3S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 368.49 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 95716256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).