N-(4-imidazol-1-ylphenyl)-2-[1-[3-(3-methoxyphenoxy)propanoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide

C31H33N5O4 — CID 3532984

IUPACN-(4-imidazol-1-ylphenyl)-2-[1-[3-(3-methoxyphenoxy)propanoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide
SMILESCOc1cccc(OCCC(=O)N2CCC(c3nc(C)ccc3C(=O)Nc3ccc(-n4ccnc4)cc3)CC2)c1
InChIInChI=1S/C31H33N5O4/c1-22-6-11-28(31(38)34-24-7-9-25(10-8-24)36-18-15-32-21-36)30(33-22)23-12-16-35(17-13-23)29(37)14-19-40-27-5-3-4-26(20-27)39-2/h3-11,15,18,20-21,23H,12-14,16-17,19H2,1-2H3,(H,34,38)
InChIKeyFOQGSLNPVKHFBX-UHFFFAOYSA-N
MW539.64 g/mol
LogP5.01
Rot. Bonds9

About N-(4-imidazol-1-ylphenyl)-2-[1-[3-(3-methoxyphenoxy)propanoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide

N-(4-imidazol-1-ylphenyl)-2-[1-[3-(3-methoxyphenoxy)propanoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide (PubChem CID 3532984) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is N-(4-imidazol-1-ylphenyl)-2-[1-[3-(3-methoxyphenoxy)propanoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-imidazol-1-ylphenyl)-2-[1-[3-(3-methoxyphenoxy)propanoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide
PubChem CID3532984
Molecular FormulaC31H33N5O4
Molecular Weight539.64 g/mol
Exact Mass539.25
IUPAC NameN-(4-imidazol-1-ylphenyl)-2-[1-[3-(3-methoxyphenoxy)propanoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide
SMILESCOc1cccc(OCCC(=O)N2CCC(c3nc(C)ccc3C(=O)Nc3ccc(-n4ccnc4)cc3)CC2)c1
InChIInChI=1S/C31H33N5O4/c1-22-6-11-28(31(38)34-24-7-9-25(10-8-24)36-18-15-32-21-36)30(33-22)23-12-16-35(17-13-23)29(37)14-19-40-27-5-3-4-26(20-27)39-2/h3-11,15,18,20-21,23H,12-14,16-17,19H2,1-2H3,(H,34,38)
InChIKeyFOQGSLNPVKHFBX-UHFFFAOYSA-N
XLogP5.01
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-imidazol-1-ylphenyl)-2-[1-[3-(3-methoxyphenoxy)propanoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-(4-imidazol-1-ylphenyl)-2-[1-[3-(3-methoxyphenoxy)propanoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide (CID 3532984) is N-(4-imidazol-1-ylphenyl)-2-[1-[3-(3-methoxyphenoxy)propanoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-(4-imidazol-1-ylphenyl)-2-[1-[3-(3-methoxyphenoxy)propanoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-(4-imidazol-1-ylphenyl)-2-[1-[3-(3-methoxyphenoxy)propanoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide is COc1cccc(OCCC(=O)N2CCC(c3nc(C)ccc3C(=O)Nc3ccc(-n4ccnc4)cc3)CC2)c1.
What is the InChIKey of N-(4-imidazol-1-ylphenyl)-2-[1-[3-(3-methoxyphenoxy)propanoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide?
The InChIKey is FOQGSLNPVKHFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-22-6-11-28(31(38)34-24-7-9-25(10-8-24)36-18-15-32-21-36)30(33-22)23-12-16-35(17-13-23)29(37)14-19-40-27-5-3-4-26(20-27)39-2/h3-11,15,18,20-21,23H,12-14,16-17,19H2,1-2H3,(H,34,38).
What are the key properties of N-(4-imidazol-1-ylphenyl)-2-[1-[3-(3-methoxyphenoxy)propanoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide?
N-(4-imidazol-1-ylphenyl)-2-[1-[3-(3-methoxyphenoxy)propanoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 539.64 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-imidazol-1-ylphenyl)-2-[1-[3-(3-methoxyphenoxy)propanoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 3532984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).