6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide

C39H48N6O3 — CID 66710698

IUPAC6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(N3CCCC3)cc2)CC1)c1ccc(C(=O)N2CCC(C(=O)c3ccc(N4CCCC4)cc3)CC2)nc1
InChIInChI=1S/C39H48N6O3/c46-37(30-7-12-35(13-8-30)44-21-3-4-22-44)31-15-25-45(26-16-31)39(48)36-14-9-32(27-40-36)38(47)41-33-17-23-42(24-18-33)28-29-5-10-34(11-6-29)43-19-1-2-20-43/h5-14,27,31,33H,1-4,15-26,28H2,(H,41,47)
InChIKeyGTYRGADELCISQB-UHFFFAOYSA-N
MW648.85 g/mol
LogP5.41
Rot. Bonds9

About 6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide

6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 66710698) has the molecular formula C39H48N6O3 and a molecular weight of 648.85 g/mol. Its IUPAC name is 6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
PubChem CID66710698
Molecular FormulaC39H48N6O3
Molecular Weight648.85 g/mol
Exact Mass648.38
IUPAC Name6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(N3CCCC3)cc2)CC1)c1ccc(C(=O)N2CCC(C(=O)c3ccc(N4CCCC4)cc3)CC2)nc1
InChIInChI=1S/C39H48N6O3/c46-37(30-7-12-35(13-8-30)44-21-3-4-22-44)31-15-25-45(26-16-31)39(48)36-14-9-32(27-40-36)38(47)41-33-17-23-42(24-18-33)28-29-5-10-34(11-6-29)43-19-1-2-20-43/h5-14,27,31,33H,1-4,15-26,28H2,(H,41,47)
InChIKeyGTYRGADELCISQB-UHFFFAOYSA-N
XLogP5.41
TPSA89.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.85
LogP ≤ 55.41
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 6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide (CID 66710698) is 6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide is O=C(NC1CCN(Cc2ccc(N3CCCC3)cc2)CC1)c1ccc(C(=O)N2CCC(C(=O)c3ccc(N4CCCC4)cc3)CC2)nc1.
What is the InChIKey of 6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is GTYRGADELCISQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O3/c46-37(30-7-12-35(13-8-30)44-21-3-4-22-44)31-15-25-45(26-16-31)39(48)36-14-9-32(27-40-36)38(47)41-33-17-23-42(24-18-33)28-29-5-10-34(11-6-29)43-19-1-2-20-43/h5-14,27,31,33H,1-4,15-26,28H2,(H,41,47).
What are the key properties of 6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide?
6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 648.85 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 66710698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).