2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide

C50H60N14O3 — CID 87878936

IUPAC2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide
SMILESN#Cc1cccnc1N1CCC(c2nnc(CN3CCOCC3)n2Cc2ccccc2)CC1.NC(=O)c1cccnc1N1CCC(c2nnc(CN3CCOCC3)n2Cc2ccccc2)CC1
InChIInChI=1S/C25H31N7O2.C25H29N7O/c26-23(33)21-7-4-10-27-25(21)31-11-8-20(9-12-31)24-29-28-22(18-30-13-15-34-16-14-30)32(24)17-19-5-2-1-3-6-19;26-17-22-7-4-10-27-24(22)31-11-8-21(9-12-31)25-29-28-23(19-30-13-15-33-16-14-30)32(25)18-20-5-2-1-3-6-20/h1-7,10,20H,8-9,11-18H2,(H2,26,33);1-7,10,21H,8-9,11-16,18-19H2
InChIKeyKORPHMJGMYEWCU-UHFFFAOYSA-N
MW905.12 g/mol
LogP4.85
Rot. Bonds13

About 2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide

2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 87878936) has the molecular formula C50H60N14O3 and a molecular weight of 905.12 g/mol. Its IUPAC name is 2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide
PubChem CID87878936
Molecular FormulaC50H60N14O3
Molecular Weight905.12 g/mol
Exact Mass904.50
IUPAC Name2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide
SMILESN#Cc1cccnc1N1CCC(c2nnc(CN3CCOCC3)n2Cc2ccccc2)CC1.NC(=O)c1cccnc1N1CCC(c2nnc(CN3CCOCC3)n2Cc2ccccc2)CC1
InChIInChI=1S/C25H31N7O2.C25H29N7O/c26-23(33)21-7-4-10-27-25(21)31-11-8-20(9-12-31)24-29-28-22(18-30-13-15-34-16-14-30)32(24)17-19-5-2-1-3-6-19;26-17-22-7-4-10-27-24(22)31-11-8-21(9-12-31)25-29-28-23(19-30-13-15-33-16-14-30)32(25)18-20-5-2-1-3-6-20/h1-7,10,20H,8-9,11-18H2,(H2,26,33);1-7,10,21H,8-9,11-16,18-19H2
InChIKeyKORPHMJGMYEWCU-UHFFFAOYSA-N
XLogP4.85
TPSA185.50 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.12
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide (CID 87878936) is 2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide is N#Cc1cccnc1N1CCC(c2nnc(CN3CCOCC3)n2Cc2ccccc2)CC1.NC(=O)c1cccnc1N1CCC(c2nnc(CN3CCOCC3)n2Cc2ccccc2)CC1.
What is the InChIKey of 2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is KORPHMJGMYEWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2.C25H29N7O/c26-23(33)21-7-4-10-27-25(21)31-11-8-20(9-12-31)24-29-28-22(18-30-13-15-34-16-14-30)32(24)17-19-5-2-1-3-6-19;26-17-22-7-4-10-27-24(22)31-11-8-21(9-12-31)25-29-28-23(19-30-13-15-33-16-14-30)32(25)18-20-5-2-1-3-6-20/h1-7,10,20H,8-9,11-18H2,(H2,26,33);1-7,10,21H,8-9,11-16,18-19H2.
What are the key properties of 2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide?
2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 905.12 g/mol, XLogP of 4.85, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 87878936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).