(6S)-1,10-dimethyl-4-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one

C17H28N6O2 — CID 97121832

IUPAC(6S)-1,10-dimethyl-4-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CC[C@@]2(CCC1=O)CN(C(=O)CCc1nncn1C)CCN2C
InChIInChI=1S/C17H28N6O2/c1-20-9-8-17(7-6-15(20)24)12-23(11-10-22(17)3)16(25)5-4-14-19-18-13-21(14)2/h13H,4-12H2,1-3H3/t17-/m0/s1
InChIKeyLZJDHJIDDIPGSN-KRWDZBQOSA-N
MW348.45 g/mol
LogP-0.10
Rot. Bonds3

About (6S)-1,10-dimethyl-4-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one

(6S)-1,10-dimethyl-4-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 97121832) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (6S)-1,10-dimethyl-4-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name(6S)-1,10-dimethyl-4-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID97121832
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name(6S)-1,10-dimethyl-4-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CC[C@@]2(CCC1=O)CN(C(=O)CCc1nncn1C)CCN2C
InChIInChI=1S/C17H28N6O2/c1-20-9-8-17(7-6-15(20)24)12-23(11-10-22(17)3)16(25)5-4-14-19-18-13-21(14)2/h13H,4-12H2,1-3H3/t17-/m0/s1
InChIKeyLZJDHJIDDIPGSN-KRWDZBQOSA-N
XLogP-0.10
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6R)-1,10-dimethyl-4-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97206360
1,10-dimethyl-4-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72922246
(6S)-1,10-dimethyl-4-(4-pyrazol-1-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97136319
(6S)-4-[2-(2-methoxyethoxy)acetyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97286758
1-(1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl)-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 72913279
(6R)-10-ethyl-1-methyl-4-(3-phenylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97152905
1,10-dimethyl-4-(1-methyl-6-oxopyridine-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72914414
4-(2H-benzotriazole-5-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72899051
(6R)-1,10-dimethyl-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97193624
1-[2-[1-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]piperidin-4-yl]ethyl]pyrrolidin-2-one
CID 70714073
4-(5-chloropyridine-3-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72890290
(6S)-1-methyl-4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97133610

Frequently Asked Questions

What is the IUPAC name of (6S)-1,10-dimethyl-4-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of (6S)-1,10-dimethyl-4-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 97121832) is (6S)-1,10-dimethyl-4-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for (6S)-1,10-dimethyl-4-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for (6S)-1,10-dimethyl-4-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is CN1CC[C@@]2(CCC1=O)CN(C(=O)CCc1nncn1C)CCN2C.
What is the InChIKey of (6S)-1,10-dimethyl-4-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is LZJDHJIDDIPGSN-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-20-9-8-17(7-6-15(20)24)12-23(11-10-22(17)3)16(25)5-4-14-19-18-13-21(14)2/h13H,4-12H2,1-3H3/t17-/m0/s1.
What are the key properties of (6S)-1,10-dimethyl-4-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
(6S)-1,10-dimethyl-4-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 348.45 g/mol, XLogP of -0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1,10-dimethyl-4-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 97121832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).