4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenylcyclohexyl)amino]propyl]piperidin-2-one

C25H33N7O — CID 162533926

IUPAC4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenylcyclohexyl)amino]propyl]piperidin-2-one
SMILESNc1cc(C(CCNC2CCC(c3ccccc3)CC2)C2CCNC(=O)C2)c2n[nH]nc2n1
InChIInChI=1S/C25H33N7O/c26-22-15-21(24-25(29-22)31-32-30-24)20(18-10-12-28-23(33)14-18)11-13-27-19-8-6-17(7-9-19)16-4-2-1-3-5-16/h1-5,15,17-20,27H,6-14H2,(H,28,33)(H3,26,29,30,31,32)
InChIKeyYTOZRMDJCFGMEQ-UHFFFAOYSA-N
MW447.59 g/mol
LogP3.25
Rot. Bonds7

About 4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenylcyclohexyl)amino]propyl]piperidin-2-one

4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenylcyclohexyl)amino]propyl]piperidin-2-one (PubChem CID 162533926) has the molecular formula C25H33N7O and a molecular weight of 447.59 g/mol. Its IUPAC name is 4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenylcyclohexyl)amino]propyl]piperidin-2-one.

Molecular Properties

Compound Name4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenylcyclohexyl)amino]propyl]piperidin-2-one
PubChem CID162533926
Molecular FormulaC25H33N7O
Molecular Weight447.59 g/mol
Exact Mass447.27
IUPAC Name4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenylcyclohexyl)amino]propyl]piperidin-2-one
SMILESNc1cc(C(CCNC2CCC(c3ccccc3)CC2)C2CCNC(=O)C2)c2n[nH]nc2n1
InChIInChI=1S/C25H33N7O/c26-22-15-21(24-25(29-22)31-32-30-24)20(18-10-12-28-23(33)14-18)11-13-27-19-8-6-17(7-9-19)16-4-2-1-3-5-16/h1-5,15,17-20,27H,6-14H2,(H,28,33)(H3,26,29,30,31,32)
InChIKeyYTOZRMDJCFGMEQ-UHFFFAOYSA-N
XLogP3.25
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenylcyclohexyl)amino]propyl]piperidin-2-one?
The IUPAC name of 4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenylcyclohexyl)amino]propyl]piperidin-2-one (CID 162533926) is 4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenylcyclohexyl)amino]propyl]piperidin-2-one.
What is the SMILES notation for 4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenylcyclohexyl)amino]propyl]piperidin-2-one?
The canonical SMILES for 4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenylcyclohexyl)amino]propyl]piperidin-2-one is Nc1cc(C(CCNC2CCC(c3ccccc3)CC2)C2CCNC(=O)C2)c2n[nH]nc2n1.
What is the InChIKey of 4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenylcyclohexyl)amino]propyl]piperidin-2-one?
The InChIKey is YTOZRMDJCFGMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O/c26-22-15-21(24-25(29-22)31-32-30-24)20(18-10-12-28-23(33)14-18)11-13-27-19-8-6-17(7-9-19)16-4-2-1-3-5-16/h1-5,15,17-20,27H,6-14H2,(H,28,33)(H3,26,29,30,31,32).
What are the key properties of 4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenylcyclohexyl)amino]propyl]piperidin-2-one?
4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenylcyclohexyl)amino]propyl]piperidin-2-one has a molecular weight of 447.59 g/mol, XLogP of 3.25, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenylcyclohexyl)amino]propyl]piperidin-2-one is sourced from PubChem (CID 162533926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).