(6S)-1,10-dimethyl-4-(4-pyrazol-1-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one

C18H29N5O2 — CID 97136319

IUPAC(6S)-1,10-dimethyl-4-(4-pyrazol-1-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CC[C@@]2(CCC1=O)CN(C(=O)CCCn1cccn1)CCN2C
InChIInChI=1S/C18H29N5O2/c1-20-12-8-18(7-6-16(20)24)15-22(14-13-21(18)2)17(25)5-3-10-23-11-4-9-19-23/h4,9,11H,3,5-8,10,12-15H2,1-2H3/t18-/m0/s1
InChIKeyZFVVLXIODQTXBF-SFHVURJKSA-N
MW347.46 g/mol
LogP0.82
Rot. Bonds4

About (6S)-1,10-dimethyl-4-(4-pyrazol-1-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one

(6S)-1,10-dimethyl-4-(4-pyrazol-1-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 97136319) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (6S)-1,10-dimethyl-4-(4-pyrazol-1-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name(6S)-1,10-dimethyl-4-(4-pyrazol-1-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID97136319
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name(6S)-1,10-dimethyl-4-(4-pyrazol-1-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CC[C@@]2(CCC1=O)CN(C(=O)CCCn1cccn1)CCN2C
InChIInChI=1S/C18H29N5O2/c1-20-12-8-18(7-6-16(20)24)15-22(14-13-21(18)2)17(25)5-3-10-23-11-4-9-19-23/h4,9,11H,3,5-8,10,12-15H2,1-2H3/t18-/m0/s1
InChIKeyZFVVLXIODQTXBF-SFHVURJKSA-N
XLogP0.82
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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)-4-[2-(2-methoxyethoxy)acetyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97286758
(3S)-3-methyl-1-(4-pyrazol-1-ylbutanoyl)piperidine-3-carboxylic acid
CID 124755509
(6R)-10-ethyl-1-methyl-4-(3-phenylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97152905
1,10-dimethyl-4-[(3-pyrazol-1-ylphenyl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72845317
(3S)-3-phenyl-1-(4-pyrazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid
CID 125166682
1,10-dimethyl-4-(quinoxaline-5-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72941343
4-(2H-benzotriazole-5-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72899051
1-methyl-4-[4-(2-oxopyrrolidin-1-yl)butanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72879992
(6R)-1,10-dimethyl-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97193624

Frequently Asked Questions

What is the IUPAC name of (6S)-1,10-dimethyl-4-(4-pyrazol-1-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of (6S)-1,10-dimethyl-4-(4-pyrazol-1-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 97136319) is (6S)-1,10-dimethyl-4-(4-pyrazol-1-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for (6S)-1,10-dimethyl-4-(4-pyrazol-1-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for (6S)-1,10-dimethyl-4-(4-pyrazol-1-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one is CN1CC[C@@]2(CCC1=O)CN(C(=O)CCCn1cccn1)CCN2C.
What is the InChIKey of (6S)-1,10-dimethyl-4-(4-pyrazol-1-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is ZFVVLXIODQTXBF-SFHVURJKSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-20-12-8-18(7-6-16(20)24)15-22(14-13-21(18)2)17(25)5-3-10-23-11-4-9-19-23/h4,9,11H,3,5-8,10,12-15H2,1-2H3/t18-/m0/s1.
What are the key properties of (6S)-1,10-dimethyl-4-(4-pyrazol-1-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
(6S)-1,10-dimethyl-4-(4-pyrazol-1-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 347.46 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1,10-dimethyl-4-(4-pyrazol-1-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 97136319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).