methyl 5-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate

C32H36N4O2S — CID 90273623

IUPACmethyl 5-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(-c3nc4cccnc4n3C)cc2)cc1C1=C(C2CCC(C)CC2)CN(C)CC1
InChIInChI=1S/C32H36N4O2S/c1-20-7-9-21(10-8-20)26-19-35(2)17-15-24(26)25-18-28(39-29(25)32(37)38-4)22-11-13-23(14-12-22)30-34-27-6-5-16-33-31(27)36(30)3/h5-6,11-14,16,18,20-21H,7-10,15,17,19H2,1-4H3
InChIKeyDPOJWEBLUAEUSS-UHFFFAOYSA-N
MW540.73 g/mol
LogP7.07
Rot. Bonds5

About methyl 5-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate

methyl 5-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate (PubChem CID 90273623) has the molecular formula C32H36N4O2S and a molecular weight of 540.73 g/mol. Its IUPAC name is methyl 5-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate
PubChem CID90273623
Molecular FormulaC32H36N4O2S
Molecular Weight540.73 g/mol
Exact Mass540.26
IUPAC Namemethyl 5-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(-c3nc4cccnc4n3C)cc2)cc1C1=C(C2CCC(C)CC2)CN(C)CC1
InChIInChI=1S/C32H36N4O2S/c1-20-7-9-21(10-8-20)26-19-35(2)17-15-24(26)25-18-28(39-29(25)32(37)38-4)22-11-13-23(14-12-22)30-34-27-6-5-16-33-31(27)36(30)3/h5-6,11-14,16,18,20-21H,7-10,15,17,19H2,1-4H3
InChIKeyDPOJWEBLUAEUSS-UHFFFAOYSA-N
XLogP7.07
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.73
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate (CID 90273623) is methyl 5-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(-c3nc4cccnc4n3C)cc2)cc1C1=C(C2CCC(C)CC2)CN(C)CC1.
What is the InChIKey of methyl 5-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate?
The InChIKey is DPOJWEBLUAEUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O2S/c1-20-7-9-21(10-8-20)26-19-35(2)17-15-24(26)25-18-28(39-29(25)32(37)38-4)22-11-13-23(14-12-22)30-34-27-6-5-16-33-31(27)36(30)3/h5-6,11-14,16,18,20-21H,7-10,15,17,19H2,1-4H3.
What are the key properties of methyl 5-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate?
methyl 5-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate has a molecular weight of 540.73 g/mol, XLogP of 7.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate is sourced from PubChem (CID 90273623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).