8-methyl-8-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,9-diazabicyclo[10.1.1]tetradec-5-ene-2,11-dione

C19H31N3O4 — CID 162057684

IUPAC8-methyl-8-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,9-diazabicyclo[10.1.1]tetradec-5-ene-2,11-dione
SMILESCC(C)NC12CN(C1)C(=O)OCC=CCC(C)(C(=O)C(C)C)NCC2=O
InChIInChI=1S/C19H31N3O4/c1-13(2)16(24)18(5)8-6-7-9-26-17(25)22-11-19(12-22,21-14(3)4)15(23)10-20-18/h6-7,13-14,20-21H,8-12H2,1-5H3
InChIKeyYZKCQLZVWUDDGJ-UHFFFAOYSA-N
MW365.47 g/mol
LogP1.28
Rot. Bonds4

About 8-methyl-8-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,9-diazabicyclo[10.1.1]tetradec-5-ene-2,11-dione

8-methyl-8-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,9-diazabicyclo[10.1.1]tetradec-5-ene-2,11-dione (PubChem CID 162057684) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is 8-methyl-8-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,9-diazabicyclo[10.1.1]tetradec-5-ene-2,11-dione.

Molecular Properties

Compound Name8-methyl-8-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,9-diazabicyclo[10.1.1]tetradec-5-ene-2,11-dione
PubChem CID162057684
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Name8-methyl-8-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,9-diazabicyclo[10.1.1]tetradec-5-ene-2,11-dione
SMILESCC(C)NC12CN(C1)C(=O)OCC=CCC(C)(C(=O)C(C)C)NCC2=O
InChIInChI=1S/C19H31N3O4/c1-13(2)16(24)18(5)8-6-7-9-26-17(25)22-11-19(12-22,21-14(3)4)15(23)10-20-18/h6-7,13-14,20-21H,8-12H2,1-5H3
InChIKeyYZKCQLZVWUDDGJ-UHFFFAOYSA-N
XLogP1.28
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
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
(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
(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
(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
(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
(3E,7R)-7-methyl-11-(2-methylpropanoyl)-7-(propan-2-ylamino)-1,10-diazabicyclo[9.1.1]tridec-3-en-8-one
CID 170410929
2-methyl-1-(1-methylcycloundecyl)propan-1-one
CID 123902684
2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]piperidine-2-carboxamide
CID 114182396
2-methyl-N-(2-methyl-1-phenylpropyl)piperidine-2-carboxamide
CID 104596225

Frequently Asked Questions

What is the IUPAC name of 8-methyl-8-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,9-diazabicyclo[10.1.1]tetradec-5-ene-2,11-dione?
The IUPAC name of 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) is 8-methyl-8-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,9-diazabicyclo[10.1.1]tetradec-5-ene-2,11-dione.
What is the SMILES notation for 8-methyl-8-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,9-diazabicyclo[10.1.1]tetradec-5-ene-2,11-dione?
The canonical SMILES for 8-methyl-8-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,9-diazabicyclo[10.1.1]tetradec-5-ene-2,11-dione is CC(C)NC12CN(C1)C(=O)OCC=CCC(C)(C(=O)C(C)C)NCC2=O.
What is the InChIKey of 8-methyl-8-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,9-diazabicyclo[10.1.1]tetradec-5-ene-2,11-dione?
The InChIKey is YZKCQLZVWUDDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4/c1-13(2)16(24)18(5)8-6-7-9-26-17(25)22-11-19(12-22,21-14(3)4)15(23)10-20-18/h6-7,13-14,20-21H,8-12H2,1-5H3.
What are the key properties of 8-methyl-8-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,9-diazabicyclo[10.1.1]tetradec-5-ene-2,11-dione?
8-methyl-8-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,9-diazabicyclo[10.1.1]tetradec-5-ene-2,11-dione has a molecular weight of 365.47 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-8-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,9-diazabicyclo[10.1.1]tetradec-5-ene-2,11-dione is sourced from PubChem (CID 162057684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).