3-butyl-2-ethyl-19-oxa-3,5,7,9,12,14,17,18-octazabicyclo[14.2.1]nonadeca-1(18),16-diene-4,6,8,11,13-pentone

C16H24N8O6 — CID 126707221

IUPAC3-butyl-2-ethyl-19-oxa-3,5,7,9,12,14,17,18-octazabicyclo[14.2.1]nonadeca-1(18),16-diene-4,6,8,11,13-pentone
SMILESCCCCN1C(=O)NC(=O)NC(=O)NCC(=O)NC(=O)NCc2nnc(o2)C1CC
InChIInChI=1S/C16H24N8O6/c1-3-5-6-24-9(4-2)12-23-22-11(30-12)8-18-13(26)19-10(25)7-17-14(27)20-15(28)21-16(24)29/h9H,3-8H2,1-2H3,(H2,18,19,25,26)(H3,17,20,21,27,28,29)
InChIKeySDANIYUANPZCKD-UHFFFAOYSA-N
MW424.42 g/mol
LogP0.09
Rot. Bonds4

About 3-butyl-2-ethyl-19-oxa-3,5,7,9,12,14,17,18-octazabicyclo[14.2.1]nonadeca-1(18),16-diene-4,6,8,11,13-pentone

3-butyl-2-ethyl-19-oxa-3,5,7,9,12,14,17,18-octazabicyclo[14.2.1]nonadeca-1(18),16-diene-4,6,8,11,13-pentone (PubChem CID 126707221) has the molecular formula C16H24N8O6 and a molecular weight of 424.42 g/mol. Its IUPAC name is 3-butyl-2-ethyl-19-oxa-3,5,7,9,12,14,17,18-octazabicyclo[14.2.1]nonadeca-1(18),16-diene-4,6,8,11,13-pentone.

Molecular Properties

Compound Name3-butyl-2-ethyl-19-oxa-3,5,7,9,12,14,17,18-octazabicyclo[14.2.1]nonadeca-1(18),16-diene-4,6,8,11,13-pentone
PubChem CID126707221
Molecular FormulaC16H24N8O6
Molecular Weight424.42 g/mol
Exact Mass424.18
IUPAC Name3-butyl-2-ethyl-19-oxa-3,5,7,9,12,14,17,18-octazabicyclo[14.2.1]nonadeca-1(18),16-diene-4,6,8,11,13-pentone
SMILESCCCCN1C(=O)NC(=O)NC(=O)NCC(=O)NC(=O)NCc2nnc(o2)C1CC
InChIInChI=1S/C16H24N8O6/c1-3-5-6-24-9(4-2)12-23-22-11(30-12)8-18-13(26)19-10(25)7-17-14(27)20-15(28)21-16(24)29/h9H,3-8H2,1-2H3,(H2,18,19,25,26)(H3,17,20,21,27,28,29)
InChIKeySDANIYUANPZCKD-UHFFFAOYSA-N
XLogP0.09
TPSA187.66 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 50.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-butyl-2-ethyl-19-oxa-3,5,7,9,12,14,17,18-octazabicyclo[14.2.1]nonadeca-1(18),16-diene-4,6,8,11,13-pentone with MolForge

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Related Compounds

2-Ethyl-3-propyl-18-oxa-3,5,7,9,11,13,16,17-octazabicyclo[13.2.1]octadeca-1(17),15-diene-4,6,8,10,12-pentone
CID 126707222
(2S,9S)-13-ethyl-2-(hydroxymethyl)-9-methyl-10-propyl-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8,11-tetrone
CID 126707233
2-Ethyl-16-oxa-3,5,8,11,14,15-hexazabicyclo[11.2.1]hexadeca-1(15),13-diene-4,7,10-trione
CID 126707234
(4S,10S,13S,18S)-2-ethyl-4,18-dimethyl-13-(2-methylpropyl)-22-oxa-3,6,12,15,17,20,21-heptazatricyclo[17.2.1.06,10]docosa-1(21),19-diene-5,11,14,16-tetrone
CID 126707248
(10S,13S,18S)-2-ethyl-18-methyl-13-(2-methylpropyl)-22-oxa-3,6,12,15,17,20,21-heptazatricyclo[17.2.1.06,10]docosa-1(21),19-diene-5,11,14,16-tetrone
CID 126707259
13-Ethyl-10,12-dimethyl-11-methylidene-17-oxa-3,5,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,6,8-trione
CID 126707268
N-(formylcarbamoyl)-2-[[2-[1-[5-(methylamino)-1,3,4-oxadiazol-2-yl]propyl-propylamino]acetyl]amino]acetamide
CID 126707274
2-Ethyl-3-propyl-16-oxa-3,5,8,11,14,15-hexazabicyclo[11.2.1]hexadeca-1(15),13-diene-4,7,10-trione
CID 126707277
N-[[5-[1-[carbamoylcarbamoyl(propyl)amino]propyl]-1,3,4-oxadiazol-2-yl]carbamoylcarbamoyl]acetamide
CID 126707280
11,12-Diethyl-16-oxa-2,4,6,9,11,14,15-heptazabicyclo[11.2.1]hexadeca-1(15),13-diene-3,5,7,10-tetrone
CID 137084514
12,13-Diethyl-17-oxa-2,4,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-3,5,8,11-tetrone
CID 137084516
13-Ethyl-12-propyl-17-oxa-2,4,6,9,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-3,5,7,10-tetrone
CID 137084522

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-ethyl-19-oxa-3,5,7,9,12,14,17,18-octazabicyclo[14.2.1]nonadeca-1(18),16-diene-4,6,8,11,13-pentone?
The IUPAC name of 3-butyl-2-ethyl-19-oxa-3,5,7,9,12,14,17,18-octazabicyclo[14.2.1]nonadeca-1(18),16-diene-4,6,8,11,13-pentone (CID 126707221) is 3-butyl-2-ethyl-19-oxa-3,5,7,9,12,14,17,18-octazabicyclo[14.2.1]nonadeca-1(18),16-diene-4,6,8,11,13-pentone.
What is the SMILES notation for 3-butyl-2-ethyl-19-oxa-3,5,7,9,12,14,17,18-octazabicyclo[14.2.1]nonadeca-1(18),16-diene-4,6,8,11,13-pentone?
The canonical SMILES for 3-butyl-2-ethyl-19-oxa-3,5,7,9,12,14,17,18-octazabicyclo[14.2.1]nonadeca-1(18),16-diene-4,6,8,11,13-pentone is CCCCN1C(=O)NC(=O)NC(=O)NCC(=O)NC(=O)NCc2nnc(o2)C1CC.
What is the InChIKey of 3-butyl-2-ethyl-19-oxa-3,5,7,9,12,14,17,18-octazabicyclo[14.2.1]nonadeca-1(18),16-diene-4,6,8,11,13-pentone?
The InChIKey is SDANIYUANPZCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N8O6/c1-3-5-6-24-9(4-2)12-23-22-11(30-12)8-18-13(26)19-10(25)7-17-14(27)20-15(28)21-16(24)29/h9H,3-8H2,1-2H3,(H2,18,19,25,26)(H3,17,20,21,27,28,29).
What are the key properties of 3-butyl-2-ethyl-19-oxa-3,5,7,9,12,14,17,18-octazabicyclo[14.2.1]nonadeca-1(18),16-diene-4,6,8,11,13-pentone?
3-butyl-2-ethyl-19-oxa-3,5,7,9,12,14,17,18-octazabicyclo[14.2.1]nonadeca-1(18),16-diene-4,6,8,11,13-pentone has a molecular weight of 424.42 g/mol, XLogP of 0.09, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-ethyl-19-oxa-3,5,7,9,12,14,17,18-octazabicyclo[14.2.1]nonadeca-1(18),16-diene-4,6,8,11,13-pentone is sourced from PubChem (CID 126707221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).