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

C36H43N5O3 — CID 58073489

IUPAC5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
SMILESCc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(N6CCCC6)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C36H43N5O3/c1-26-4-8-28(9-5-26)34(42)29-14-22-41(23-15-29)36(44)30-10-13-33(37-24-30)35(43)38-31-16-20-39(21-17-31)25-27-6-11-32(12-7-27)40-18-2-3-19-40/h4-13,24,29,31H,2-3,14-23,25H2,1H3,(H,38,43)
InChIKeyKTLZAASEAJJCLM-UHFFFAOYSA-N
MW593.77 g/mol
LogP5.12
Rot. Bonds8

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

5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide (PubChem CID 58073489) has the molecular formula C36H43N5O3 and a molecular weight of 593.77 g/mol. Its IUPAC name is 5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
PubChem CID58073489
Molecular FormulaC36H43N5O3
Molecular Weight593.77 g/mol
Exact Mass593.34
IUPAC Name5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
SMILESCc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(N6CCCC6)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C36H43N5O3/c1-26-4-8-28(9-5-26)34(42)29-14-22-41(23-15-29)36(44)30-10-13-33(37-24-30)35(43)38-31-16-20-39(21-17-31)25-27-6-11-32(12-7-27)40-18-2-3-19-40/h4-13,24,29,31H,2-3,14-23,25H2,1H3,(H,38,43)
InChIKeyKTLZAASEAJJCLM-UHFFFAOYSA-N
XLogP5.12
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide (CID 58073489) is 5-[4-(4-methylbenzoyl)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-methylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide is Cc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(N6CCCC6)cc5)CC4)nc3)CC2)cc1.
What is the InChIKey of 5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The InChIKey is KTLZAASEAJJCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O3/c1-26-4-8-28(9-5-26)34(42)29-14-22-41(23-15-29)36(44)30-10-13-33(37-24-30)35(43)38-31-16-20-39(21-17-31)25-27-6-11-32(12-7-27)40-18-2-3-19-40/h4-13,24,29,31H,2-3,14-23,25H2,1H3,(H,38,43).
What are the key properties of 5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide has a molecular weight of 593.77 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 58073489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).