N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carbonyl]pyridine-2-carboxamide

C44H46N10O4 — CID 66710375

IUPACN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(C(=O)c5ccc(C(=O)NC6CCN(Cc7ccc(C#N)cc7)CC6)nc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C44H46N10O4/c45-25-31-1-5-33(6-2-31)29-51-17-13-37(14-18-51)49-41(55)39-11-9-35(27-47-39)43(57)53-21-23-54(24-22-53)44(58)36-10-12-40(48-28-36)42(56)50-38-15-19-52(20-16-38)30-34-7-3-32(26-46)4-8-34/h1-12,27-28,37-38H,13-24,29-30H2,(H,49,55)(H,50,56)
InChIKeyPQQKKQOBKNNYJV-UHFFFAOYSA-N
MW778.92 g/mol
LogP3.61
Rot. Bonds10

About N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carbonyl]pyridine-2-carboxamide

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 66710375) has the molecular formula C44H46N10O4 and a molecular weight of 778.92 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carbonyl]pyridine-2-carboxamide
PubChem CID66710375
Molecular FormulaC44H46N10O4
Molecular Weight778.92 g/mol
Exact Mass778.37
IUPAC NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(C(=O)c5ccc(C(=O)NC6CCN(Cc7ccc(C#N)cc7)CC6)nc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C44H46N10O4/c45-25-31-1-5-33(6-2-31)29-51-17-13-37(14-18-51)49-41(55)39-11-9-35(27-47-39)43(57)53-21-23-54(24-22-53)44(58)36-10-12-40(48-28-36)42(56)50-38-15-19-52(20-16-38)30-34-7-3-32(26-46)4-8-34/h1-12,27-28,37-38H,13-24,29-30H2,(H,49,55)(H,50,56)
InChIKeyPQQKKQOBKNNYJV-UHFFFAOYSA-N
XLogP3.61
TPSA178.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500778.92
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carbonyl]pyridine-2-carboxamide (CID 66710375) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carbonyl]pyridine-2-carboxamide is N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(C(=O)c5ccc(C(=O)NC6CCN(Cc7ccc(C#N)cc7)CC6)nc5)CC4)cn3)CC2)cc1.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is PQQKKQOBKNNYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N10O4/c45-25-31-1-5-33(6-2-31)29-51-17-13-37(14-18-51)49-41(55)39-11-9-35(27-47-39)43(57)53-21-23-54(24-22-53)44(58)36-10-12-40(48-28-36)42(56)50-38-15-19-52(20-16-38)30-34-7-3-32(26-46)4-8-34/h1-12,27-28,37-38H,13-24,29-30H2,(H,49,55)(H,50,56).
What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 778.92 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 66710375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).