(3S)-3-[[(2S)-6-methylhept-5-en-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one

C16H26N4O — CID 97101447

IUPAC(3S)-3-[[(2S)-6-methylhept-5-en-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCC(C)=CCC[C@H](C)N[C@H]1CCN(c2cnn(C)c2)C1=O
InChIInChI=1S/C16H26N4O/c1-12(2)6-5-7-13(3)18-15-8-9-20(16(15)21)14-10-17-19(4)11-14/h6,10-11,13,15,18H,5,7-9H2,1-4H3/t13-,15-/m0/s1
InChIKeyGGKUZLSTIWJYEO-ZFWWWQNUSA-N
MW290.41 g/mol
LogP2.25
Rot. Bonds6

About (3S)-3-[[(2S)-6-methylhept-5-en-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one

(3S)-3-[[(2S)-6-methylhept-5-en-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 97101447) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is (3S)-3-[[(2S)-6-methylhept-5-en-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[(2S)-6-methylhept-5-en-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID97101447
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name(3S)-3-[[(2S)-6-methylhept-5-en-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCC(C)=CCC[C@H](C)N[C@H]1CCN(c2cnn(C)c2)C1=O
InChIInChI=1S/C16H26N4O/c1-12(2)6-5-7-13(3)18-15-8-9-20(16(15)21)14-10-17-19(4)11-14/h6,10-11,13,15,18H,5,7-9H2,1-4H3/t13-,15-/m0/s1
InChIKeyGGKUZLSTIWJYEO-ZFWWWQNUSA-N
XLogP2.25
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-6-methylhept-5-en-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[[(2S)-6-methylhept-5-en-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one (CID 97101447) is (3S)-3-[[(2S)-6-methylhept-5-en-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[[(2S)-6-methylhept-5-en-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[[(2S)-6-methylhept-5-en-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one is CC(C)=CCC[C@H](C)N[C@H]1CCN(c2cnn(C)c2)C1=O.
What is the InChIKey of (3S)-3-[[(2S)-6-methylhept-5-en-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is GGKUZLSTIWJYEO-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H26N4O/c1-12(2)6-5-7-13(3)18-15-8-9-20(16(15)21)14-10-17-19(4)11-14/h6,10-11,13,15,18H,5,7-9H2,1-4H3/t13-,15-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-6-methylhept-5-en-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
(3S)-3-[[(2S)-6-methylhept-5-en-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 290.41 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-6-methylhept-5-en-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 97101447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).