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

C21H32N4O5 — CID 142041915

IUPAC(9S)-9-(6,7-dioxooctyl)-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
SMILESC=C1CNC(=O)CNC(=O)[C@H](CCCCCC(=O)C(C)=O)NC(=O)C2CCCCN12
InChIInChI=1S/C21H32N4O5/c1-14-12-22-19(28)13-23-20(29)16(8-4-3-5-10-18(27)15(2)26)24-21(30)17-9-6-7-11-25(14)17/h16-17H,1,3-13H2,2H3,(H,22,28)(H,23,29)(H,24,30)/t16-,17?/m0/s1
InChIKeyQFZUTGHSMFQYLP-BHWOMJMDSA-N
MW420.51 g/mol
LogP0.19
Rot. Bonds7

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

(9S)-9-(6,7-dioxooctyl)-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione (PubChem CID 142041915) has the molecular formula C21H32N4O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is (9S)-9-(6,7-dioxooctyl)-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione.

Molecular Properties

Compound Name(9S)-9-(6,7-dioxooctyl)-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
PubChem CID142041915
Molecular FormulaC21H32N4O5
Molecular Weight420.51 g/mol
Exact Mass420.24
IUPAC Name(9S)-9-(6,7-dioxooctyl)-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
SMILESC=C1CNC(=O)CNC(=O)[C@H](CCCCCC(=O)C(C)=O)NC(=O)C2CCCCN12
InChIInChI=1S/C21H32N4O5/c1-14-12-22-19(28)13-23-20(29)16(8-4-3-5-10-18(27)15(2)26)24-21(30)17-9-6-7-11-25(14)17/h16-17H,1,3-13H2,2H3,(H,22,28)(H,23,29)(H,24,30)/t16-,17?/m0/s1
InChIKeyQFZUTGHSMFQYLP-BHWOMJMDSA-N
XLogP0.19
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-(6,7-dioxooctyl)-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
The IUPAC name of (9S)-9-(6,7-dioxooctyl)-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione (CID 142041915) is (9S)-9-(6,7-dioxooctyl)-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione.
What is the SMILES notation for (9S)-9-(6,7-dioxooctyl)-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
The canonical SMILES for (9S)-9-(6,7-dioxooctyl)-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione is C=C1CNC(=O)CNC(=O)[C@H](CCCCCC(=O)C(C)=O)NC(=O)C2CCCCN12.
What is the InChIKey of (9S)-9-(6,7-dioxooctyl)-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
The InChIKey is QFZUTGHSMFQYLP-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H32N4O5/c1-14-12-22-19(28)13-23-20(29)16(8-4-3-5-10-18(27)15(2)26)24-21(30)17-9-6-7-11-25(14)17/h16-17H,1,3-13H2,2H3,(H,22,28)(H,23,29)(H,24,30)/t16-,17?/m0/s1.
What are the key properties of (9S)-9-(6,7-dioxooctyl)-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
(9S)-9-(6,7-dioxooctyl)-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione has a molecular weight of 420.51 g/mol, XLogP of 0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(6,7-dioxooctyl)-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione is sourced from PubChem (CID 142041915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).