1-[(1S,2S)-2-(benzotriazol-1-yl)-1,2-di(piperidin-1-yl)ethyl]benzotriazole

C24H30N8 — CID 30741863

IUPAC1-[(1S,2S)-2-(benzotriazol-1-yl)-1,2-di(piperidin-1-yl)ethyl]benzotriazole
SMILESc1ccc2c(c1)nnn2[C@@H]([C@@H](N1CCCCC1)n1nnc2ccccc21)N1CCCCC1
InChIInChI=1S/C24H30N8/c1-7-15-29(16-8-1)23(31-21-13-5-3-11-19(21)25-27-31)24(30-17-9-2-10-18-30)32-22-14-6-4-12-20(22)26-28-32/h3-6,11-14,23-24H,1-2,7-10,15-18H2/t23-,24-/m0/s1
InChIKeySQABCDAIPVEETJ-ZEQRLZLVSA-N
MW430.56 g/mol
LogP3.85
Rot. Bonds5

About 1-[(1S,2S)-2-(benzotriazol-1-yl)-1,2-di(piperidin-1-yl)ethyl]benzotriazole

1-[(1S,2S)-2-(benzotriazol-1-yl)-1,2-di(piperidin-1-yl)ethyl]benzotriazole (PubChem CID 30741863) has the molecular formula C24H30N8 and a molecular weight of 430.56 g/mol. Its IUPAC name is 1-[(1S,2S)-2-(benzotriazol-1-yl)-1,2-di(piperidin-1-yl)ethyl]benzotriazole.

Molecular Properties

Compound Name1-[(1S,2S)-2-(benzotriazol-1-yl)-1,2-di(piperidin-1-yl)ethyl]benzotriazole
PubChem CID30741863
Molecular FormulaC24H30N8
Molecular Weight430.56 g/mol
Exact Mass430.26
IUPAC Name1-[(1S,2S)-2-(benzotriazol-1-yl)-1,2-di(piperidin-1-yl)ethyl]benzotriazole
SMILESc1ccc2c(c1)nnn2[C@@H]([C@@H](N1CCCCC1)n1nnc2ccccc21)N1CCCCC1
InChIInChI=1S/C24H30N8/c1-7-15-29(16-8-1)23(31-21-13-5-3-11-19(21)25-27-31)24(30-17-9-2-10-18-30)32-22-14-6-4-12-20(22)26-28-32/h3-6,11-14,23-24H,1-2,7-10,15-18H2/t23-,24-/m0/s1
InChIKeySQABCDAIPVEETJ-ZEQRLZLVSA-N
XLogP3.85
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-(benzotriazol-1-yl)-1,2-di(piperidin-1-yl)ethyl]benzotriazole?
The IUPAC name of 1-[(1S,2S)-2-(benzotriazol-1-yl)-1,2-di(piperidin-1-yl)ethyl]benzotriazole (CID 30741863) is 1-[(1S,2S)-2-(benzotriazol-1-yl)-1,2-di(piperidin-1-yl)ethyl]benzotriazole.
What is the SMILES notation for 1-[(1S,2S)-2-(benzotriazol-1-yl)-1,2-di(piperidin-1-yl)ethyl]benzotriazole?
The canonical SMILES for 1-[(1S,2S)-2-(benzotriazol-1-yl)-1,2-di(piperidin-1-yl)ethyl]benzotriazole is c1ccc2c(c1)nnn2[C@@H]([C@@H](N1CCCCC1)n1nnc2ccccc21)N1CCCCC1.
What is the InChIKey of 1-[(1S,2S)-2-(benzotriazol-1-yl)-1,2-di(piperidin-1-yl)ethyl]benzotriazole?
The InChIKey is SQABCDAIPVEETJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H30N8/c1-7-15-29(16-8-1)23(31-21-13-5-3-11-19(21)25-27-31)24(30-17-9-2-10-18-30)32-22-14-6-4-12-20(22)26-28-32/h3-6,11-14,23-24H,1-2,7-10,15-18H2/t23-,24-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-(benzotriazol-1-yl)-1,2-di(piperidin-1-yl)ethyl]benzotriazole?
1-[(1S,2S)-2-(benzotriazol-1-yl)-1,2-di(piperidin-1-yl)ethyl]benzotriazole has a molecular weight of 430.56 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-(benzotriazol-1-yl)-1,2-di(piperidin-1-yl)ethyl]benzotriazole is sourced from PubChem (CID 30741863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).