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

C36H43N5O4 — CID 66710531

IUPACN-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESCOc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(N6CCCC6)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C36H43N5O4/c1-45-32-11-4-26(5-12-32)25-39-20-16-30(17-21-39)38-35(43)29-8-13-33(37-24-29)36(44)41-22-14-28(15-23-41)34(42)27-6-9-31(10-7-27)40-18-2-3-19-40/h4-13,24,28,30H,2-3,14-23,25H2,1H3,(H,38,43)
InChIKeyLLRSNVNZYTWKPN-UHFFFAOYSA-N
MW609.77 g/mol
LogP4.82
Rot. Bonds9

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

N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 66710531) has the molecular formula C36H43N5O4 and a molecular weight of 609.77 g/mol. Its IUPAC name is N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
PubChem CID66710531
Molecular FormulaC36H43N5O4
Molecular Weight609.77 g/mol
Exact Mass609.33
IUPAC NameN-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESCOc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(N6CCCC6)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C36H43N5O4/c1-45-32-11-4-26(5-12-32)25-39-20-16-30(17-21-39)38-35(43)29-8-13-33(37-24-29)36(44)41-22-14-28(15-23-41)34(42)27-6-9-31(10-7-27)40-18-2-3-19-40/h4-13,24,28,30H,2-3,14-23,25H2,1H3,(H,38,43)
InChIKeyLLRSNVNZYTWKPN-UHFFFAOYSA-N
XLogP4.82
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.77
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The IUPAC name of N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (CID 66710531) is N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The canonical SMILES for N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is COc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(N6CCCC6)cc5)CC4)nc3)CC2)cc1.
What is the InChIKey of N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The InChIKey is LLRSNVNZYTWKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O4/c1-45-32-11-4-26(5-12-32)25-39-20-16-30(17-21-39)38-35(43)29-8-13-33(37-24-29)36(44)41-22-14-28(15-23-41)34(42)27-6-9-31(10-7-27)40-18-2-3-19-40/h4-13,24,28,30H,2-3,14-23,25H2,1H3,(H,38,43).
What are the key properties of N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 609.77 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 66710531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).