1-[4-[4-[4-[2,6-bis(4-methoxyphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone

C37H45N5O5 — CID 45375927

IUPAC1-[4-[4-[4-[2,6-bis(4-methoxyphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C4CCN(C(=O)C5CCN(C(C)=O)CC5)CC4)CC3)cc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C37H45N5O5/c1-26(43)39-16-12-29(13-17-39)36(44)41-18-14-31(15-19-41)40-20-22-42(23-21-40)37(45)30-24-34(27-4-8-32(46-2)9-5-27)38-35(25-30)28-6-10-33(47-3)11-7-28/h4-11,24-25,29,31H,12-23H2,1-3H3
InChIKeyANFLEJCWDWZJHQ-UHFFFAOYSA-N
MW639.80 g/mol
LogP4.44
Rot. Bonds7

About 1-[4-[4-[4-[2,6-bis(4-methoxyphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone

1-[4-[4-[4-[2,6-bis(4-methoxyphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 45375927) has the molecular formula C37H45N5O5 and a molecular weight of 639.80 g/mol. Its IUPAC name is 1-[4-[4-[4-[2,6-bis(4-methoxyphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[4-[2,6-bis(4-methoxyphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID45375927
Molecular FormulaC37H45N5O5
Molecular Weight639.80 g/mol
Exact Mass639.34
IUPAC Name1-[4-[4-[4-[2,6-bis(4-methoxyphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C4CCN(C(=O)C5CCN(C(C)=O)CC5)CC4)CC3)cc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C37H45N5O5/c1-26(43)39-16-12-29(13-17-39)36(44)41-18-14-31(15-19-41)40-20-22-42(23-21-40)37(45)30-24-34(27-4-8-32(46-2)9-5-27)38-35(25-30)28-6-10-33(47-3)11-7-28/h4-11,24-25,29,31H,12-23H2,1-3H3
InChIKeyANFLEJCWDWZJHQ-UHFFFAOYSA-N
XLogP4.44
TPSA95.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.80
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Orelabrutinib
CID 91667513
4-(6-Methyl-5-{4-[(r)-2-oxo-5-phenyl-3-(tetrahydro-pyran-4-yl)-imidazolidin-1-yl]-piperidine-1-ylmethyl}-pyridin-2-yloxy)-benzamide
CID 58834953
Pyridine amide, 29
CID 44237004
(4-Methoxyphenyl)(4-(2-(pyridin-2-yl)ethyl)piperazin-1-yl)methanone hydrochloride
CID 24761156
6-[4-(4-Fluorophenoxy)phenyl]-N-[2-(1-piperidinyl)ethyl]-2-pyridinecarboxamide
CID 11247128
1-[4-[4-[4-[2-[4-(2-Hydroxyethoxy)phenyl]-6-phenylpyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798422
1-[4-[4-[4-[2-[3-(Hydroxymethyl)phenyl]-6-phenylpyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798428
(4-Methoxyphenyl)-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]methanone
CID 57574930
N-methyl-4-[[6-methyl-5-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzamide
CID 58835000
N-(1-(4-fluorobenzyl)piperidin-4-yl)-6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)nicotinamide
CID 66710269
6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)-N-(1-(4-(trifluoromethoxy) benzyl)piperidin-4-yl)nicotinamide
CID 66710324
N-(1-(4-aminobenzyl)piperidin-4-yl)-6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)nicotinamide
CID 66710436

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[2,6-bis(4-methoxyphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[4-[2,6-bis(4-methoxyphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone (CID 45375927) is 1-[4-[4-[4-[2,6-bis(4-methoxyphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[4-[2,6-bis(4-methoxyphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[4-[2,6-bis(4-methoxyphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone is COc1ccc(-c2cc(C(=O)N3CCN(C4CCN(C(=O)C5CCN(C(C)=O)CC5)CC4)CC3)cc(-c3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 1-[4-[4-[4-[2,6-bis(4-methoxyphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is ANFLEJCWDWZJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O5/c1-26(43)39-16-12-29(13-17-39)36(44)41-18-14-31(15-19-41)40-20-22-42(23-21-40)37(45)30-24-34(27-4-8-32(46-2)9-5-27)38-35(25-30)28-6-10-33(47-3)11-7-28/h4-11,24-25,29,31H,12-23H2,1-3H3.
What are the key properties of 1-[4-[4-[4-[2,6-bis(4-methoxyphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
1-[4-[4-[4-[2,6-bis(4-methoxyphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 639.80 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[2,6-bis(4-methoxyphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 45375927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).