6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methylbutyl)pyridine-3-carboxamide;N-(3-butoxypropyl)-6-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide

C47H59BrCl2N8O6 — CID 158351490

IUPAC6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methylbutyl)pyridine-3-carboxamide;N-(3-butoxypropyl)-6-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide
SMILESCCCCOCCCNC(=O)c1ccc(N2CCN(C(=O)c3cc(Cl)ccc3Cl)CC2)nc1.COc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(=O)NCCC(C)C)cn3)CC2)c1
InChIInChI=1S/C24H30Cl2N4O3.C23H29BrN4O3/c1-2-3-14-33-15-4-9-27-23(31)18-5-8-22(28-17-18)29-10-12-30(13-11-29)24(32)20-16-19(25)6-7-21(20)26;1-16(2)8-9-25-22(29)17-4-7-21(26-15-17)27-10-12-28(13-11-27)23(30)19-14-18(31-3)5-6-20(19)24/h5-8,16-17H,2-4,9-15H2,1H3,(H,27,31);4-7,14-16H,8-13H2,1-3H3,(H,25,29)
InChIKeyGSJHPJJWZXOBKU-UHFFFAOYSA-N
MW982.85 g/mol
LogP7.88
Rot. Bonds17

About 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methylbutyl)pyridine-3-carboxamide;N-(3-butoxypropyl)-6-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide

6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methylbutyl)pyridine-3-carboxamide;N-(3-butoxypropyl)-6-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 158351490) has the molecular formula C47H59BrCl2N8O6 and a molecular weight of 982.85 g/mol. Its IUPAC name is 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methylbutyl)pyridine-3-carboxamide;N-(3-butoxypropyl)-6-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methylbutyl)pyridine-3-carboxamide;N-(3-butoxypropyl)-6-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide
PubChem CID158351490
Molecular FormulaC47H59BrCl2N8O6
Molecular Weight982.85 g/mol
Exact Mass980.31
IUPAC Name6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methylbutyl)pyridine-3-carboxamide;N-(3-butoxypropyl)-6-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide
SMILESCCCCOCCCNC(=O)c1ccc(N2CCN(C(=O)c3cc(Cl)ccc3Cl)CC2)nc1.COc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(=O)NCCC(C)C)cn3)CC2)c1
InChIInChI=1S/C24H30Cl2N4O3.C23H29BrN4O3/c1-2-3-14-33-15-4-9-27-23(31)18-5-8-22(28-17-18)29-10-12-30(13-11-29)24(32)20-16-19(25)6-7-21(20)26;1-16(2)8-9-25-22(29)17-4-7-21(26-15-17)27-10-12-28(13-11-27)23(30)19-14-18(31-3)5-6-20(19)24/h5-8,16-17H,2-4,9-15H2,1H3,(H,27,31);4-7,14-16H,8-13H2,1-3H3,(H,25,29)
InChIKeyGSJHPJJWZXOBKU-UHFFFAOYSA-N
XLogP7.88
TPSA149.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.85
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methylbutyl)pyridine-3-carboxamide;N-(3-butoxypropyl)-6-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methylbutyl)pyridine-3-carboxamide;N-(3-butoxypropyl)-6-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide (CID 158351490) is 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methylbutyl)pyridine-3-carboxamide;N-(3-butoxypropyl)-6-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methylbutyl)pyridine-3-carboxamide;N-(3-butoxypropyl)-6-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methylbutyl)pyridine-3-carboxamide;N-(3-butoxypropyl)-6-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide is CCCCOCCCNC(=O)c1ccc(N2CCN(C(=O)c3cc(Cl)ccc3Cl)CC2)nc1.COc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(=O)NCCC(C)C)cn3)CC2)c1.
What is the InChIKey of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methylbutyl)pyridine-3-carboxamide;N-(3-butoxypropyl)-6-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is GSJHPJJWZXOBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N4O3.C23H29BrN4O3/c1-2-3-14-33-15-4-9-27-23(31)18-5-8-22(28-17-18)29-10-12-30(13-11-29)24(32)20-16-19(25)6-7-21(20)26;1-16(2)8-9-25-22(29)17-4-7-21(26-15-17)27-10-12-28(13-11-27)23(30)19-14-18(31-3)5-6-20(19)24/h5-8,16-17H,2-4,9-15H2,1H3,(H,27,31);4-7,14-16H,8-13H2,1-3H3,(H,25,29).
What are the key properties of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methylbutyl)pyridine-3-carboxamide;N-(3-butoxypropyl)-6-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide?
6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methylbutyl)pyridine-3-carboxamide;N-(3-butoxypropyl)-6-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 982.85 g/mol, XLogP of 7.88, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methylbutyl)pyridine-3-carboxamide;N-(3-butoxypropyl)-6-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 158351490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).