(5S,9S)-7-[2-(4-chloropyrazol-1-yl)acetyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one

C16H21ClN4O2 — CID 131688253

IUPAC(5S,9S)-7-[2-(4-chloropyrazol-1-yl)acetyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
SMILESC=CCN1CC[C@]2(CN(C(=O)Cn3cc(Cl)cn3)C[C@H]2C)C1=O
InChIInChI=1S/C16H21ClN4O2/c1-3-5-19-6-4-16(15(19)23)11-20(8-12(16)2)14(22)10-21-9-13(17)7-18-21/h3,7,9,12H,1,4-6,8,10-11H2,2H3/t12-,16-/m1/s1
InChIKeyUHWWTPJFBCKLMV-MLGOLLRUSA-N
MW336.82 g/mol
LogP1.42
Rot. Bonds4

About (5S,9S)-7-[2-(4-chloropyrazol-1-yl)acetyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one

(5S,9S)-7-[2-(4-chloropyrazol-1-yl)acetyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 131688253) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is (5S,9S)-7-[2-(4-chloropyrazol-1-yl)acetyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S,9S)-7-[2-(4-chloropyrazol-1-yl)acetyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID131688253
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name(5S,9S)-7-[2-(4-chloropyrazol-1-yl)acetyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
SMILESC=CCN1CC[C@]2(CN(C(=O)Cn3cc(Cl)cn3)C[C@H]2C)C1=O
InChIInChI=1S/C16H21ClN4O2/c1-3-5-19-6-4-16(15(19)23)11-20(8-12(16)2)14(22)10-21-9-13(17)7-18-21/h3,7,9,12H,1,4-6,8,10-11H2,2H3/t12-,16-/m1/s1
InChIKeyUHWWTPJFBCKLMV-MLGOLLRUSA-N
XLogP1.42
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S,9S)-7-(6-chloropyridine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688273
(5S,9S)-7-(3,3-difluorocyclobutanecarbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688271
(5S,9S)-9-methyl-2-prop-2-enyl-7-[3-(1H-pyrrol-2-yl)propanoyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 131688296
(5S,9S)-7-(3-methoxypyridine-4-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688267
(5S,9S)-7-(4-methoxy-2-methylbenzoyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688292
(5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155852093
(5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155852095
2-(4-chloropyrazol-1-yl)-1-(4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)ethanone
CID 131688225
(5S,9S)-7-[(4-methoxyphenyl)methyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155839763
2-(4-chloropyrazol-1-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 136526860
(5S,9S)-7-[2-(1-hydroxycyclobutyl)acetyl]-9-methyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131687799
9-[2-(4-chloropyrazol-1-yl)acetyl]-1-oxa-9-azaspiro[4.5]decan-2-one
CID 132648851

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-7-[2-(4-chloropyrazol-1-yl)acetyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S,9S)-7-[2-(4-chloropyrazol-1-yl)acetyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one (CID 131688253) is (5S,9S)-7-[2-(4-chloropyrazol-1-yl)acetyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S,9S)-7-[2-(4-chloropyrazol-1-yl)acetyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S,9S)-7-[2-(4-chloropyrazol-1-yl)acetyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one is C=CCN1CC[C@]2(CN(C(=O)Cn3cc(Cl)cn3)C[C@H]2C)C1=O.
What is the InChIKey of (5S,9S)-7-[2-(4-chloropyrazol-1-yl)acetyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is UHWWTPJFBCKLMV-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-3-5-19-6-4-16(15(19)23)11-20(8-12(16)2)14(22)10-21-9-13(17)7-18-21/h3,7,9,12H,1,4-6,8,10-11H2,2H3/t12-,16-/m1/s1.
What are the key properties of (5S,9S)-7-[2-(4-chloropyrazol-1-yl)acetyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one?
(5S,9S)-7-[2-(4-chloropyrazol-1-yl)acetyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 336.82 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-7-[2-(4-chloropyrazol-1-yl)acetyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 131688253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).