3-(2-methoxyethyl)-2-[[4-[6-[(4-methylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylate

C30H33N4O4- — CID 139208529

IUPAC3-(2-methoxyethyl)-2-[[4-[6-[(4-methylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylate
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(C)cc4)n3)CC2)nc2ccc(C(=O)[O-])cc21
InChIInChI=1S/C30H34N4O4/c1-21-6-8-22(9-7-21)20-38-29-5-3-4-25(32-29)23-12-14-33(15-13-23)19-28-31-26-11-10-24(30(35)36)18-27(26)34(28)16-17-37-2/h3-11,18,23H,12-17,19-20H2,1-2H3,(H,35,36)/p-1
InChIKeyMLFBJQDSMCXSHS-UHFFFAOYSA-M
MW513.62 g/mol
LogP3.71
Rot. Bonds10

About 3-(2-methoxyethyl)-2-[[4-[6-[(4-methylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylate

3-(2-methoxyethyl)-2-[[4-[6-[(4-methylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 139208529) has the molecular formula C30H33N4O4- and a molecular weight of 513.62 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-2-[[4-[6-[(4-methylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Name3-(2-methoxyethyl)-2-[[4-[6-[(4-methylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylate
PubChem CID139208529
Molecular FormulaC30H33N4O4-
Molecular Weight513.62 g/mol
Exact Mass513.25
IUPAC Name3-(2-methoxyethyl)-2-[[4-[6-[(4-methylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylate
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(C)cc4)n3)CC2)nc2ccc(C(=O)[O-])cc21
InChIInChI=1S/C30H34N4O4/c1-21-6-8-22(9-7-21)20-38-29-5-3-4-25(32-29)23-12-14-33(15-13-23)19-28-31-26-11-10-24(30(35)36)18-27(26)34(28)16-17-37-2/h3-11,18,23H,12-17,19-20H2,1-2H3,(H,35,36)/p-1
InChIKeyMLFBJQDSMCXSHS-UHFFFAOYSA-M
XLogP3.71
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-2-[[4-[6-[(4-methylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of 3-(2-methoxyethyl)-2-[[4-[6-[(4-methylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylate (CID 139208529) is 3-(2-methoxyethyl)-2-[[4-[6-[(4-methylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for 3-(2-methoxyethyl)-2-[[4-[6-[(4-methylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for 3-(2-methoxyethyl)-2-[[4-[6-[(4-methylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylate is COCCn1c(CN2CCC(c3cccc(OCc4ccc(C)cc4)n3)CC2)nc2ccc(C(=O)[O-])cc21.
What is the InChIKey of 3-(2-methoxyethyl)-2-[[4-[6-[(4-methylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is MLFBJQDSMCXSHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H34N4O4/c1-21-6-8-22(9-7-21)20-38-29-5-3-4-25(32-29)23-12-14-33(15-13-23)19-28-31-26-11-10-24(30(35)36)18-27(26)34(28)16-17-37-2/h3-11,18,23H,12-17,19-20H2,1-2H3,(H,35,36)/p-1.
What are the key properties of 3-(2-methoxyethyl)-2-[[4-[6-[(4-methylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylate?
3-(2-methoxyethyl)-2-[[4-[6-[(4-methylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 513.62 g/mol, XLogP of 3.71, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-2-[[4-[6-[(4-methylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 139208529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).