N-[2-(3-chlorophenyl)ethyl]-6-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide

C61H61ClN8O4 — CID 87556510

IUPACN-[2-(3-chlorophenyl)ethyl]-6-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide
SMILESO=C(NCCCCc1ccccc1)c1ccc(N2CCN(C(=O)c3cccc4ccccc34)CC2)nc1.O=C(NCCc1cccc(Cl)c1)c1ccc(N2CCN(C(=O)Cc3ccc4ccccc4c3)CC2)nc1
InChIInChI=1S/C31H32N4O2.C30H29ClN4O2/c36-30(32-18-7-6-11-24-9-2-1-3-10-24)26-16-17-29(33-23-26)34-19-21-35(22-20-34)31(37)28-15-8-13-25-12-4-5-14-27(25)28;31-27-7-3-4-22(19-27)12-13-32-30(37)26-10-11-28(33-21-26)34-14-16-35(17-15-34)29(36)20-23-8-9-24-5-1-2-6-25(24)18-23/h1-5,8-10,12-17,23H,6-7,11,18-22H2,(H,32,36);1-11,18-19,21H,12-17,20H2,(H,32,37)
InChIKeyJULXAYZOWYHMJM-UHFFFAOYSA-N
MW1005.66 g/mol
LogP9.70
Rot. Bonds15

About N-[2-(3-chlorophenyl)ethyl]-6-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide

N-[2-(3-chlorophenyl)ethyl]-6-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide (PubChem CID 87556510) has the molecular formula C61H61ClN8O4 and a molecular weight of 1005.66 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-6-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-6-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide
PubChem CID87556510
Molecular FormulaC61H61ClN8O4
Molecular Weight1005.66 g/mol
Exact Mass1004.45
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-6-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide
SMILESO=C(NCCCCc1ccccc1)c1ccc(N2CCN(C(=O)c3cccc4ccccc34)CC2)nc1.O=C(NCCc1cccc(Cl)c1)c1ccc(N2CCN(C(=O)Cc3ccc4ccccc4c3)CC2)nc1
InChIInChI=1S/C31H32N4O2.C30H29ClN4O2/c36-30(32-18-7-6-11-24-9-2-1-3-10-24)26-16-17-29(33-23-26)34-19-21-35(22-20-34)31(37)28-15-8-13-25-12-4-5-14-27(25)28;31-27-7-3-4-22(19-27)12-13-32-30(37)26-10-11-28(33-21-26)34-14-16-35(17-15-34)29(36)20-23-8-9-24-5-1-2-6-25(24)18-23/h1-5,8-10,12-17,23H,6-7,11,18-22H2,(H,32,36);1-11,18-19,21H,12-17,20H2,(H,32,37)
InChIKeyJULXAYZOWYHMJM-UHFFFAOYSA-N
XLogP9.70
TPSA131.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.66
LogP ≤ 59.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-6-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-6-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide (CID 87556510) is N-[2-(3-chlorophenyl)ethyl]-6-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-6-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-6-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide is O=C(NCCCCc1ccccc1)c1ccc(N2CCN(C(=O)c3cccc4ccccc34)CC2)nc1.O=C(NCCc1cccc(Cl)c1)c1ccc(N2CCN(C(=O)Cc3ccc4ccccc4c3)CC2)nc1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-6-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide?
The InChIKey is JULXAYZOWYHMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O2.C30H29ClN4O2/c36-30(32-18-7-6-11-24-9-2-1-3-10-24)26-16-17-29(33-23-26)34-19-21-35(22-20-34)31(37)28-15-8-13-25-12-4-5-14-27(25)28;31-27-7-3-4-22(19-27)12-13-32-30(37)26-10-11-28(33-21-26)34-14-16-35(17-15-34)29(36)20-23-8-9-24-5-1-2-6-25(24)18-23/h1-5,8-10,12-17,23H,6-7,11,18-22H2,(H,32,36);1-11,18-19,21H,12-17,20H2,(H,32,37).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-6-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide?
N-[2-(3-chlorophenyl)ethyl]-6-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide has a molecular weight of 1005.66 g/mol, XLogP of 9.70, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-6-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 87556510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).