(3E,7R)-7-methyl-11-(2-methylpropanoyl)-7-(propan-2-ylamino)-1,10-diazabicyclo[9.1.1]tridec-3-en-8-one

C19H33N3O2 — CID 170410929

IUPAC(3E,7R)-7-methyl-11-(2-methylpropanoyl)-7-(propan-2-ylamino)-1,10-diazabicyclo[9.1.1]tridec-3-en-8-one
SMILESCC(C)N[C@]1(C)CC/C=C/CN2CC(C(=O)C(C)C)(C2)NCC1=O
InChIInChI=1S/C19H33N3O2/c1-14(2)17(24)19-12-22(13-19)10-8-6-7-9-18(5,21-15(3)4)16(23)11-20-19/h6,8,14-15,20-21H,7,9-13H2,1-5H3/b8-6+/t18-/m1/s1
InChIKeyVUELBIOMLNCRNK-JHTBKMLMSA-N
MW335.49 g/mol
LogP1.53
Rot. Bonds4

About (3E,7R)-7-methyl-11-(2-methylpropanoyl)-7-(propan-2-ylamino)-1,10-diazabicyclo[9.1.1]tridec-3-en-8-one

(3E,7R)-7-methyl-11-(2-methylpropanoyl)-7-(propan-2-ylamino)-1,10-diazabicyclo[9.1.1]tridec-3-en-8-one (PubChem CID 170410929) has the molecular formula C19H33N3O2 and a molecular weight of 335.49 g/mol. Its IUPAC name is (3E,7R)-7-methyl-11-(2-methylpropanoyl)-7-(propan-2-ylamino)-1,10-diazabicyclo[9.1.1]tridec-3-en-8-one.

Molecular Properties

Compound Name(3E,7R)-7-methyl-11-(2-methylpropanoyl)-7-(propan-2-ylamino)-1,10-diazabicyclo[9.1.1]tridec-3-en-8-one
PubChem CID170410929
Molecular FormulaC19H33N3O2
Molecular Weight335.49 g/mol
Exact Mass335.26
IUPAC Name(3E,7R)-7-methyl-11-(2-methylpropanoyl)-7-(propan-2-ylamino)-1,10-diazabicyclo[9.1.1]tridec-3-en-8-one
SMILESCC(C)N[C@]1(C)CC/C=C/CN2CC(C(=O)C(C)C)(C2)NCC1=O
InChIInChI=1S/C19H33N3O2/c1-14(2)17(24)19-12-22(13-19)10-8-6-7-9-18(5,21-15(3)4)16(23)11-20-19/h6,8,14-15,20-21H,7,9-13H2,1-5H3/b8-6+/t18-/m1/s1
InChIKeyVUELBIOMLNCRNK-JHTBKMLMSA-N
XLogP1.53
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(12S)-12-methyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,15-diazabicyclo[14.1.1]octadec-5-ene-2,13-dione
CID 161026131
(10R,14S)-10-methyl-14-(2-methylpropanoyl)-10-(propan-2-ylamino)-3-oxa-1,13-diazabicyclo[12.2.1]heptadec-5-ene-2,11-dione
CID 174152375
(11S,15S)-11-methyl-15-(2-methylpropanoyl)-11-(propan-2-ylamino)-3-oxa-1,14-diazabicyclo[13.2.1]octadec-5-ene-2,12-dione
CID 159307744
(5Z,12R,16R)-12-methyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,15-diazabicyclo[14.2.1]nonadec-5-ene-2,13-dione
CID 170410906
(12S,16S)-12-methyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,15-diazabicyclo[14.2.1]nonadec-5-ene-2,13-dione;sulfane
CID 160774210
(5E,12R,16S)-10,12-dimethyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3,8-dioxa-1,10,15-triazabicyclo[14.2.1]nonadec-5-ene-2,9,13-trione
CID 170410738
sulfane;(6S,10S)-3,6,10,13-tetramethyl-6-(2-methylpropanoyl)-10-(propan-2-ylamino)-1,15-dioxa-3,7,13-triazacyclononadec-17-ene-2,9,14-trione
CID 160830721
8-methyl-8-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,9-diazabicyclo[10.1.1]tetradec-5-ene-2,11-dione
CID 162057684
(5E,13S)-10,13-dimethyl-13-(2-methylpropanoyl)-17-(propan-2-ylamino)-3,8-dioxa-1,10,14-triazabicyclo[15.1.1]nonadec-5-ene-2,9,16-trione
CID 170410577
2-methyl-1-(1-methylcycloundecyl)propan-1-one
CID 123902684
(6S,10S)-10-(2-aminoacetyl)-6,10-dimethyl-6-(methylamino)-1,9,16,17-tetrazabicyclo[12.3.0]heptadeca-14,16-dien-7-one
CID 58027943
2-methyl-1-(3-methylpyrrolidin-3-yl)propan-1-one
CID 116569850

Frequently Asked Questions

What is the IUPAC name of (3E,7R)-7-methyl-11-(2-methylpropanoyl)-7-(propan-2-ylamino)-1,10-diazabicyclo[9.1.1]tridec-3-en-8-one?
The IUPAC name of (3E,7R)-7-methyl-11-(2-methylpropanoyl)-7-(propan-2-ylamino)-1,10-diazabicyclo[9.1.1]tridec-3-en-8-one (CID 170410929) is (3E,7R)-7-methyl-11-(2-methylpropanoyl)-7-(propan-2-ylamino)-1,10-diazabicyclo[9.1.1]tridec-3-en-8-one.
What is the SMILES notation for (3E,7R)-7-methyl-11-(2-methylpropanoyl)-7-(propan-2-ylamino)-1,10-diazabicyclo[9.1.1]tridec-3-en-8-one?
The canonical SMILES for (3E,7R)-7-methyl-11-(2-methylpropanoyl)-7-(propan-2-ylamino)-1,10-diazabicyclo[9.1.1]tridec-3-en-8-one is CC(C)N[C@]1(C)CC/C=C/CN2CC(C(=O)C(C)C)(C2)NCC1=O.
What is the InChIKey of (3E,7R)-7-methyl-11-(2-methylpropanoyl)-7-(propan-2-ylamino)-1,10-diazabicyclo[9.1.1]tridec-3-en-8-one?
The InChIKey is VUELBIOMLNCRNK-JHTBKMLMSA-N. The full InChI is InChI=1S/C19H33N3O2/c1-14(2)17(24)19-12-22(13-19)10-8-6-7-9-18(5,21-15(3)4)16(23)11-20-19/h6,8,14-15,20-21H,7,9-13H2,1-5H3/b8-6+/t18-/m1/s1.
What are the key properties of (3E,7R)-7-methyl-11-(2-methylpropanoyl)-7-(propan-2-ylamino)-1,10-diazabicyclo[9.1.1]tridec-3-en-8-one?
(3E,7R)-7-methyl-11-(2-methylpropanoyl)-7-(propan-2-ylamino)-1,10-diazabicyclo[9.1.1]tridec-3-en-8-one has a molecular weight of 335.49 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7R)-7-methyl-11-(2-methylpropanoyl)-7-(propan-2-ylamino)-1,10-diazabicyclo[9.1.1]tridec-3-en-8-one is sourced from PubChem (CID 170410929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).