6-amino-2-chloro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide

C16H24ClN3O2 — CID 70805275

IUPAC6-amino-2-chloro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)[C@H](NC(=O)C1=C(Cl)CCC=C1N)C(=O)N1CCCC1
InChIInChI=1S/C16H24ClN3O2/c1-10(2)14(16(22)20-8-3-4-9-20)19-15(21)13-11(17)6-5-7-12(13)18/h7,10,14H,3-6,8-9,18H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyWGSMDQSVAWUIPS-AWEZNQCLSA-N
MW325.84 g/mol
LogP1.88
Rot. Bonds4

About 6-amino-2-chloro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide

6-amino-2-chloro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 70805275) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is 6-amino-2-chloro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name6-amino-2-chloro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID70805275
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC Name6-amino-2-chloro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)[C@H](NC(=O)C1=C(Cl)CCC=C1N)C(=O)N1CCCC1
InChIInChI=1S/C16H24ClN3O2/c1-10(2)14(16(22)20-8-3-4-9-20)19-15(21)13-11(17)6-5-7-12(13)18/h7,10,14H,3-6,8-9,18H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyWGSMDQSVAWUIPS-AWEZNQCLSA-N
XLogP1.88
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 16349432
CID 16349432
CID 70640675
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CID 70640676
CID 70640676
CID 70640690
CID 70640690
CID 70805359
CID 70805359
CID 88870974
CID 88870974
CID 130365315
CID 130365315
CID 130365316
CID 130365316
CID 130380640
CID 130380640
CID 145040163
CID 145040163
CID 166475928
CID 166475928
CID 176675828
CID 176675828

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-chloro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 6-amino-2-chloro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide (CID 70805275) is 6-amino-2-chloro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 6-amino-2-chloro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 6-amino-2-chloro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide is CC(C)[C@H](NC(=O)C1=C(Cl)CCC=C1N)C(=O)N1CCCC1.
What is the InChIKey of 6-amino-2-chloro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is WGSMDQSVAWUIPS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24ClN3O2/c1-10(2)14(16(22)20-8-3-4-9-20)19-15(21)13-11(17)6-5-7-12(13)18/h7,10,14H,3-6,8-9,18H2,1-2H3,(H,19,21)/t14-/m0/s1.
What are the key properties of 6-amino-2-chloro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide?
6-amino-2-chloro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 325.84 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-chloro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 70805275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).