[2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone

C28H40N4O4 — CID 42867580

IUPAC[2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
SMILESCOCCN1CCN(C(=O)c2ccc(C)nc2C2CCN(Cc3cc(OC)ccc3OC)CC2)CC1
InChIInChI=1S/C28H40N4O4/c1-21-5-7-25(28(33)32-15-13-30(14-16-32)17-18-34-2)27(29-21)22-9-11-31(12-10-22)20-23-19-24(35-3)6-8-26(23)36-4/h5-8,19,22H,9-18,20H2,1-4H3
InChIKeyKRMWJQXQDBBQTH-UHFFFAOYSA-N
MW496.65 g/mol
LogP3.19
Rot. Bonds9

About [2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone

[2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone (PubChem CID 42867580) has the molecular formula C28H40N4O4 and a molecular weight of 496.65 g/mol. Its IUPAC name is [2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
PubChem CID42867580
Molecular FormulaC28H40N4O4
Molecular Weight496.65 g/mol
Exact Mass496.30
IUPAC Name[2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
SMILESCOCCN1CCN(C(=O)c2ccc(C)nc2C2CCN(Cc3cc(OC)ccc3OC)CC2)CC1
InChIInChI=1S/C28H40N4O4/c1-21-5-7-25(28(33)32-15-13-30(14-16-32)17-18-34-2)27(29-21)22-9-11-31(12-10-22)20-23-19-24(35-3)6-8-26(23)36-4/h5-8,19,22H,9-18,20H2,1-4H3
InChIKeyKRMWJQXQDBBQTH-UHFFFAOYSA-N
XLogP3.19
TPSA67.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 42867342
2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 46068698
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 46068597
[2-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 42852196
N-[(2-methoxyphenyl)methyl]-2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 83287729
(5-bromo-2-hydroxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 52892945
1-[4-[2-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 42867222
(4-cyclopentylpiperazin-1-yl)-[2-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]methanone
CID 42867590
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
(2-aminophenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119946117
2-[1-(2-methoxybenzoyl)piperidin-4-yl]-6-methyl-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
CID 42867148
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-indazol-7-yl)methanone
CID 37278337

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone (CID 42867580) is [2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone is COCCN1CCN(C(=O)c2ccc(C)nc2C2CCN(Cc3cc(OC)ccc3OC)CC2)CC1.
What is the InChIKey of [2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The InChIKey is KRMWJQXQDBBQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O4/c1-21-5-7-25(28(33)32-15-13-30(14-16-32)17-18-34-2)27(29-21)22-9-11-31(12-10-22)20-23-19-24(35-3)6-8-26(23)36-4/h5-8,19,22H,9-18,20H2,1-4H3.
What are the key properties of [2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
[2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone has a molecular weight of 496.65 g/mol, XLogP of 3.19, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42867580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).