(9S)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

C20H32N4O5 — CID 142041974

IUPAC(9S)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)C2CCCCN2C(=O)CNC(=O)CNC1=O
InChIInChI=1S/C20H32N4O5/c1-2-14(25)8-4-3-5-9-15-19(28)22-12-17(26)21-13-18(27)24-11-7-6-10-16(24)20(29)23-15/h15-16H,2-13H2,1H3,(H,21,26)(H,22,28)(H,23,29)/t15-,16?/m0/s1
InChIKeyAGCUEDQWKJYFHP-VYRBHSGPSA-N
MW408.50 g/mol
LogP0.03
Rot. Bonds7

About (9S)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

(9S)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 142041974) has the molecular formula C20H32N4O5 and a molecular weight of 408.50 g/mol. Its IUPAC name is (9S)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(9S)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
PubChem CID142041974
Molecular FormulaC20H32N4O5
Molecular Weight408.50 g/mol
Exact Mass408.24
IUPAC Name(9S)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)C2CCCCN2C(=O)CNC(=O)CNC1=O
InChIInChI=1S/C20H32N4O5/c1-2-14(25)8-4-3-5-9-15-19(28)22-12-17(26)21-13-18(27)24-11-7-6-10-16(24)20(29)23-15/h15-16H,2-13H2,1H3,(H,21,26)(H,22,28)(H,23,29)/t15-,16?/m0/s1
InChIKeyAGCUEDQWKJYFHP-VYRBHSGPSA-N
XLogP0.03
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 15384512
(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(2-phenylacetyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 102015433
(3S,6S,9S,12S)-3-(7-chloro-6-oxoheptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 71717885
(11S,14S)-4-ethyl-14-(5-sulfanylpentyl)-4,7,13,16-tetrazatricyclo[16.3.1.07,11]docosa-1(22),18,20-triene-3,6,12,15-tetrone
CID 169246901
(3S,6S,9S,12R)-3-butan-2-yl-6-[[1-(hydroxymethyl)indol-3-yl]methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 59061125
(3S,6R,9R,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 164619879
(6S,9S,12S,15S,23S,26S,29S,32S)-6,23-bis(4-aminobutyl)-9,26-bis(hydroxymethyl)-12,29-di(propan-2-yl)-1,4,7,10,13,18,21,24,27,30-decazatricyclo[30.2.0.015,18]tetratriacontane-2,5,8,11,14,19,22,25,28,31-decone
CID 57402155
(3S,6S,9S,12S)-9-butan-2-yl-6-[(1-hydroxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 70316422
2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
CID 142041830
(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-[(1-methoxyindol-3-yl)methyl]-6-(6-oxooctyl)-5,8-bis(sulfanylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,11-dione
CID 102015419
(6S,12S,15R,18S,21S)-12,18-bis[(2R)-butan-2-yl]-15-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 163105268
(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-diphenoxyphosphorylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 59061091

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The IUPAC name of (9S)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 142041974) is (9S)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.
What is the SMILES notation for (9S)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The canonical SMILES for (9S)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is CCC(=O)CCCCC[C@@H]1NC(=O)C2CCCCN2C(=O)CNC(=O)CNC1=O.
What is the InChIKey of (9S)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The InChIKey is AGCUEDQWKJYFHP-VYRBHSGPSA-N. The full InChI is InChI=1S/C20H32N4O5/c1-2-14(25)8-4-3-5-9-15-19(28)22-12-17(26)21-13-18(27)24-11-7-6-10-16(24)20(29)23-15/h15-16H,2-13H2,1H3,(H,21,26)(H,22,28)(H,23,29)/t15-,16?/m0/s1.
What are the key properties of (9S)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
(9S)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 408.50 g/mol, XLogP of 0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 142041974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).