N,N,N'-tris(pyridin-2-ylmethyl)-N'-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]ethane-1,2-diamine

C35H44N8O5 — CID 134275016

IUPACN,N,N'-tris(pyridin-2-ylmethyl)-N'-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]ethane-1,2-diamine
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](Cn1cc(CN(CCN(Cc3ccccn3)Cc3ccccn3)Cc3ccccn3)nn1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C35H44N8O5/c1-34(2)45-30-29(44-33-32(31(30)46-34)47-35(3,4)48-33)24-43-23-28(39-40-43)22-42(21-27-13-7-10-16-38-27)18-17-41(19-25-11-5-8-14-36-25)20-26-12-6-9-15-37-26/h5-16,23,29-33H,17-22,24H2,1-4H3/t29-,30+,31+,32-,33-/m1/s1
InChIKeyIQKYOHPTQDMGSN-MRRLEEDCSA-N
MW656.79 g/mol
LogP3.56
Rot. Bonds13

About N,N,N'-tris(pyridin-2-ylmethyl)-N'-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]ethane-1,2-diamine

N,N,N'-tris(pyridin-2-ylmethyl)-N'-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]ethane-1,2-diamine (PubChem CID 134275016) has the molecular formula C35H44N8O5 and a molecular weight of 656.79 g/mol. Its IUPAC name is N,N,N'-tris(pyridin-2-ylmethyl)-N'-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N,N'-tris(pyridin-2-ylmethyl)-N'-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]ethane-1,2-diamine
PubChem CID134275016
Molecular FormulaC35H44N8O5
Molecular Weight656.79 g/mol
Exact Mass656.34
IUPAC NameN,N,N'-tris(pyridin-2-ylmethyl)-N'-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]ethane-1,2-diamine
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](Cn1cc(CN(CCN(Cc3ccccn3)Cc3ccccn3)Cc3ccccn3)nn1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C35H44N8O5/c1-34(2)45-30-29(44-33-32(31(30)46-34)47-35(3,4)48-33)24-43-23-28(39-40-43)22-42(21-27-13-7-10-16-38-27)18-17-41(19-25-11-5-8-14-36-25)20-26-12-6-9-15-37-26/h5-16,23,29-33H,17-22,24H2,1-4H3/t29-,30+,31+,32-,33-/m1/s1
InChIKeyIQKYOHPTQDMGSN-MRRLEEDCSA-N
XLogP3.56
TPSA122.01 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.79
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze N,N,N'-tris(pyridin-2-ylmethyl)-N'-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N,N'-tris(pyridin-2-ylmethyl)-N'-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N,N,N'-tris(pyridin-2-ylmethyl)-N'-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]ethane-1,2-diamine (CID 134275016) is N,N,N'-tris(pyridin-2-ylmethyl)-N'-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N,N'-tris(pyridin-2-ylmethyl)-N'-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N,N,N'-tris(pyridin-2-ylmethyl)-N'-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]ethane-1,2-diamine is CC1(C)O[C@H]2[C@@H](O1)[C@@H](Cn1cc(CN(CCN(Cc3ccccn3)Cc3ccccn3)Cc3ccccn3)nn1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of N,N,N'-tris(pyridin-2-ylmethyl)-N'-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]ethane-1,2-diamine?
The InChIKey is IQKYOHPTQDMGSN-MRRLEEDCSA-N. The full InChI is InChI=1S/C35H44N8O5/c1-34(2)45-30-29(44-33-32(31(30)46-34)47-35(3,4)48-33)24-43-23-28(39-40-43)22-42(21-27-13-7-10-16-38-27)18-17-41(19-25-11-5-8-14-36-25)20-26-12-6-9-15-37-26/h5-16,23,29-33H,17-22,24H2,1-4H3/t29-,30+,31+,32-,33-/m1/s1.
What are the key properties of N,N,N'-tris(pyridin-2-ylmethyl)-N'-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]ethane-1,2-diamine?
N,N,N'-tris(pyridin-2-ylmethyl)-N'-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]ethane-1,2-diamine has a molecular weight of 656.79 g/mol, XLogP of 3.56, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N'-tris(pyridin-2-ylmethyl)-N'-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 134275016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).