4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]-N-(oxan-4-yl)benzamide

C42H46N6O2 — CID 67636819

IUPAC4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]-N-(oxan-4-yl)benzamide
SMILESCc1ccc(C(=CCN2CCCC2)c2cccc(CC=CN(C(=O)c3ccc(Cn4c(C)nc5cnccc54)cc3)C3CCOCC3)n2)cc1
InChIInChI=1S/C42H46N6O2/c1-31-10-14-34(15-11-31)38(19-26-46-23-3-4-24-46)39-9-5-7-36(45-39)8-6-25-47(37-20-27-50-28-21-37)42(49)35-16-12-33(13-17-35)30-48-32(2)44-40-29-43-22-18-41(40)48/h5-7,9-19,22,25,29,37H,3-4,8,20-21,23-24,26-28,30H2,1-2H3
InChIKeyACLYNVFTSFXPQT-UHFFFAOYSA-N
MW666.87 g/mol
LogP7.40
Rot. Bonds11

About 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]-N-(oxan-4-yl)benzamide

4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]-N-(oxan-4-yl)benzamide (PubChem CID 67636819) has the molecular formula C42H46N6O2 and a molecular weight of 666.87 g/mol. Its IUPAC name is 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]-N-(oxan-4-yl)benzamide
PubChem CID67636819
Molecular FormulaC42H46N6O2
Molecular Weight666.87 g/mol
Exact Mass666.37
IUPAC Name4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]-N-(oxan-4-yl)benzamide
SMILESCc1ccc(C(=CCN2CCCC2)c2cccc(CC=CN(C(=O)c3ccc(Cn4c(C)nc5cnccc54)cc3)C3CCOCC3)n2)cc1
InChIInChI=1S/C42H46N6O2/c1-31-10-14-34(15-11-31)38(19-26-46-23-3-4-24-46)39-9-5-7-36(45-39)8-6-25-47(37-20-27-50-28-21-37)42(49)35-16-12-33(13-17-35)30-48-32(2)44-40-29-43-22-18-41(40)48/h5-7,9-19,22,25,29,37H,3-4,8,20-21,23-24,26-28,30H2,1-2H3
InChIKeyACLYNVFTSFXPQT-UHFFFAOYSA-N
XLogP7.40
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.87
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]-N-(oxan-4-yl)benzamide?
The IUPAC name of 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]-N-(oxan-4-yl)benzamide (CID 67636819) is 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]-N-(oxan-4-yl)benzamide.
What is the SMILES notation for 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]-N-(oxan-4-yl)benzamide?
The canonical SMILES for 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]-N-(oxan-4-yl)benzamide is Cc1ccc(C(=CCN2CCCC2)c2cccc(CC=CN(C(=O)c3ccc(Cn4c(C)nc5cnccc54)cc3)C3CCOCC3)n2)cc1.
What is the InChIKey of 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]-N-(oxan-4-yl)benzamide?
The InChIKey is ACLYNVFTSFXPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N6O2/c1-31-10-14-34(15-11-31)38(19-26-46-23-3-4-24-46)39-9-5-7-36(45-39)8-6-25-47(37-20-27-50-28-21-37)42(49)35-16-12-33(13-17-35)30-48-32(2)44-40-29-43-22-18-41(40)48/h5-7,9-19,22,25,29,37H,3-4,8,20-21,23-24,26-28,30H2,1-2H3.
What are the key properties of 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]-N-(oxan-4-yl)benzamide?
4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]-N-(oxan-4-yl)benzamide has a molecular weight of 666.87 g/mol, XLogP of 7.40, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-enyl]-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 67636819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).