5-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide

C35H40N6O3 — CID 66710541

IUPAC5-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
SMILESN#Cc1ccc(OC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(N6CCCC6)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C35H40N6O3/c36-23-26-5-10-31(11-6-26)44-32-15-21-41(22-16-32)35(43)28-7-12-33(37-24-28)34(42)38-29-13-19-39(20-14-29)25-27-3-8-30(9-4-27)40-17-1-2-18-40/h3-12,24,29,32H,1-2,13-22,25H2,(H,38,42)
InChIKeyNPOOJORPIVLQMN-UHFFFAOYSA-N
MW592.74 g/mol
LogP4.63
Rot. Bonds8

About 5-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide

5-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide (PubChem CID 66710541) has the molecular formula C35H40N6O3 and a molecular weight of 592.74 g/mol. Its IUPAC name is 5-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
PubChem CID66710541
Molecular FormulaC35H40N6O3
Molecular Weight592.74 g/mol
Exact Mass592.32
IUPAC Name5-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
SMILESN#Cc1ccc(OC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(N6CCCC6)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C35H40N6O3/c36-23-26-5-10-31(11-6-26)44-32-15-21-41(22-16-32)35(43)28-7-12-33(37-24-28)34(42)38-29-13-19-39(20-14-29)25-27-3-8-30(9-4-27)40-17-1-2-18-40/h3-12,24,29,32H,1-2,13-22,25H2,(H,38,42)
InChIKeyNPOOJORPIVLQMN-UHFFFAOYSA-N
XLogP4.63
TPSA101.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.74
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide (CID 66710541) is 5-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide is N#Cc1ccc(OC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(N6CCCC6)cc5)CC4)nc3)CC2)cc1.
What is the InChIKey of 5-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The InChIKey is NPOOJORPIVLQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O3/c36-23-26-5-10-31(11-6-26)44-32-15-21-41(22-16-32)35(43)28-7-12-33(37-24-28)34(42)38-29-13-19-39(20-14-29)25-27-3-8-30(9-4-27)40-17-1-2-18-40/h3-12,24,29,32H,1-2,13-22,25H2,(H,38,42).
What are the key properties of 5-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
5-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide has a molecular weight of 592.74 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 66710541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).