N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(4-methoxyphenyl)methyl]piperidine-1-carbonyl]pyridine-2-carboxamide

C33H37N5O3 — CID 66710649

IUPACN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(4-methoxyphenyl)methyl]piperidine-1-carbonyl]pyridine-2-carboxamide
SMILESCOc1ccc(CC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C33H37N5O3/c1-41-30-9-6-24(7-10-30)20-25-12-18-38(19-13-25)33(40)28-8-11-31(35-22-28)32(39)36-29-14-16-37(17-15-29)23-27-4-2-26(21-34)3-5-27/h2-11,22,25,29H,12-20,23H2,1H3,(H,36,39)
InChIKeyCXYVYGXMFQSTKH-UHFFFAOYSA-N
MW551.69 g/mol
LogP4.45
Rot. Bonds8

About N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(4-methoxyphenyl)methyl]piperidine-1-carbonyl]pyridine-2-carboxamide

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(4-methoxyphenyl)methyl]piperidine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 66710649) has the molecular formula C33H37N5O3 and a molecular weight of 551.69 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(4-methoxyphenyl)methyl]piperidine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(4-methoxyphenyl)methyl]piperidine-1-carbonyl]pyridine-2-carboxamide
PubChem CID66710649
Molecular FormulaC33H37N5O3
Molecular Weight551.69 g/mol
Exact Mass551.29
IUPAC NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(4-methoxyphenyl)methyl]piperidine-1-carbonyl]pyridine-2-carboxamide
SMILESCOc1ccc(CC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C33H37N5O3/c1-41-30-9-6-24(7-10-30)20-25-12-18-38(19-13-25)33(40)28-8-11-31(35-22-28)32(39)36-29-14-16-37(17-15-29)23-27-4-2-26(21-34)3-5-27/h2-11,22,25,29H,12-20,23H2,1H3,(H,36,39)
InChIKeyCXYVYGXMFQSTKH-UHFFFAOYSA-N
XLogP4.45
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.69
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(4-methoxyphenyl)methyl]piperidine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(4-methoxyphenyl)methyl]piperidine-1-carbonyl]pyridine-2-carboxamide (CID 66710649) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(4-methoxyphenyl)methyl]piperidine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(4-methoxyphenyl)methyl]piperidine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(4-methoxyphenyl)methyl]piperidine-1-carbonyl]pyridine-2-carboxamide is COc1ccc(CC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)cc1.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(4-methoxyphenyl)methyl]piperidine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is CXYVYGXMFQSTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O3/c1-41-30-9-6-24(7-10-30)20-25-12-18-38(19-13-25)33(40)28-8-11-31(35-22-28)32(39)36-29-14-16-37(17-15-29)23-27-4-2-26(21-34)3-5-27/h2-11,22,25,29H,12-20,23H2,1H3,(H,36,39).
What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(4-methoxyphenyl)methyl]piperidine-1-carbonyl]pyridine-2-carboxamide?
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(4-methoxyphenyl)methyl]piperidine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 551.69 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(4-methoxyphenyl)methyl]piperidine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 66710649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).