(2S,5R,8S,11S)-2,5,8,11-tetramethyl-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione

C13H20N6O3 — CID 101471996

IUPAC(2S,5R,8S,11S)-2,5,8,11-tetramethyl-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione
SMILESC[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)n2cc(nn2)[C@H](C)NC1=O
InChIInChI=1S/C13H20N6O3/c1-6-10-5-19(18-17-10)9(4)13(22)16-8(3)12(21)15-7(2)11(20)14-6/h5-9H,1-4H3,(H,14,20)(H,15,21)(H,16,22)/t6-,7-,8+,9-/m0/s1
InChIKeyQSBGOHRKVIIWRW-MAUMQABQSA-N
MW308.34 g/mol
LogP-0.96
Rot. Bonds

About (2S,5R,8S,11S)-2,5,8,11-tetramethyl-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione

(2S,5R,8S,11S)-2,5,8,11-tetramethyl-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione (PubChem CID 101471996) has the molecular formula C13H20N6O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (2S,5R,8S,11S)-2,5,8,11-tetramethyl-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione.

Molecular Properties

Compound Name(2S,5R,8S,11S)-2,5,8,11-tetramethyl-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione
PubChem CID101471996
Molecular FormulaC13H20N6O3
Molecular Weight308.34 g/mol
Exact Mass308.16
IUPAC Name(2S,5R,8S,11S)-2,5,8,11-tetramethyl-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione
SMILESC[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)n2cc(nn2)[C@H](C)NC1=O
InChIInChI=1S/C13H20N6O3/c1-6-10-5-19(18-17-10)9(4)13(22)16-8(3)12(21)15-7(2)11(20)14-6/h5-9H,1-4H3,(H,14,20)(H,15,21)(H,16,22)/t6-,7-,8+,9-/m0/s1
InChIKeyQSBGOHRKVIIWRW-MAUMQABQSA-N
XLogP-0.96
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,5R,8S,11S)-2,5,8,11-tetramethyl-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,8S,11S)-2,5,8,11-tetramethyl-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione?
The IUPAC name of (2S,5R,8S,11S)-2,5,8,11-tetramethyl-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione (CID 101471996) is (2S,5R,8S,11S)-2,5,8,11-tetramethyl-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione.
What is the SMILES notation for (2S,5R,8S,11S)-2,5,8,11-tetramethyl-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione?
The canonical SMILES for (2S,5R,8S,11S)-2,5,8,11-tetramethyl-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione is C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)n2cc(nn2)[C@H](C)NC1=O.
What is the InChIKey of (2S,5R,8S,11S)-2,5,8,11-tetramethyl-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione?
The InChIKey is QSBGOHRKVIIWRW-MAUMQABQSA-N. The full InChI is InChI=1S/C13H20N6O3/c1-6-10-5-19(18-17-10)9(4)13(22)16-8(3)12(21)15-7(2)11(20)14-6/h5-9H,1-4H3,(H,14,20)(H,15,21)(H,16,22)/t6-,7-,8+,9-/m0/s1.
What are the key properties of (2S,5R,8S,11S)-2,5,8,11-tetramethyl-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione?
(2S,5R,8S,11S)-2,5,8,11-tetramethyl-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione has a molecular weight of 308.34 g/mol, XLogP of -0.96, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,8S,11S)-2,5,8,11-tetramethyl-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione is sourced from PubChem (CID 101471996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).