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

C21H34N4O4 — CID 142041834

IUPAC(9S)-2-methylidene-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
SMILESC=C1CNC(=O)CNC(=O)[C@H](CCCCCC(=O)CC)NC(=O)C2CCCCN12
InChIInChI=1S/C21H34N4O4/c1-3-16(26)9-5-4-6-10-17-20(28)23-14-19(27)22-13-15(2)25-12-8-7-11-18(25)21(29)24-17/h17-18H,2-14H2,1H3,(H,22,27)(H,23,28)(H,24,29)/t17-,18?/m0/s1
InChIKeyLFBPZMCMBSPLGV-ZENAZSQFSA-N
MW406.53 g/mol
LogP1.01
Rot. Bonds7

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

(9S)-2-methylidene-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione (PubChem CID 142041834) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is (9S)-2-methylidene-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione.

Molecular Properties

Compound Name(9S)-2-methylidene-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
PubChem CID142041834
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Name(9S)-2-methylidene-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
SMILESC=C1CNC(=O)CNC(=O)[C@H](CCCCCC(=O)CC)NC(=O)C2CCCCN12
InChIInChI=1S/C21H34N4O4/c1-3-16(26)9-5-4-6-10-17-20(28)23-14-19(27)22-13-15(2)25-12-8-7-11-18(25)21(29)24-17/h17-18H,2-14H2,1H3,(H,22,27)(H,23,28)(H,24,29)/t17-,18?/m0/s1
InChIKeyLFBPZMCMBSPLGV-ZENAZSQFSA-N
XLogP1.01
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.01
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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Frequently Asked Questions

What is the IUPAC name of (9S)-2-methylidene-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
The IUPAC name of (9S)-2-methylidene-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione (CID 142041834) is (9S)-2-methylidene-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione.
What is the SMILES notation for (9S)-2-methylidene-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
The canonical SMILES for (9S)-2-methylidene-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione is C=C1CNC(=O)CNC(=O)[C@H](CCCCCC(=O)CC)NC(=O)C2CCCCN12.
What is the InChIKey of (9S)-2-methylidene-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
The InChIKey is LFBPZMCMBSPLGV-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-3-16(26)9-5-4-6-10-17-20(28)23-14-19(27)22-13-15(2)25-12-8-7-11-18(25)21(29)24-17/h17-18H,2-14H2,1H3,(H,22,27)(H,23,28)(H,24,29)/t17-,18?/m0/s1.
What are the key properties of (9S)-2-methylidene-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
(9S)-2-methylidene-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione has a molecular weight of 406.53 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-2-methylidene-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione is sourced from PubChem (CID 142041834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).