ethyl 1-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]cyclobutane-1-carboxylate

C32H37ClN4O5 — CID 90160604

IUPACethyl 1-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C2CCC(Oc3nc4nc(-c5ccc(C6=CCN(C(=O)CO)CC6)cc5)c(Cl)cc4[nH]3)CC2)CCC1
InChIInChI=1S/C32H37ClN4O5/c1-2-41-30(40)32(14-3-15-32)23-8-10-24(11-9-23)42-31-34-26-18-25(33)28(35-29(26)36-31)22-6-4-20(5-7-22)21-12-16-37(17-13-21)27(39)19-38/h4-7,12,18,23-24,38H,2-3,8-11,13-17,19H2,1H3,(H,34,35,36)
InChIKeyOCXYKMZLDMSCFU-UHFFFAOYSA-N
MW593.12 g/mol
LogP5.56
Rot. Bonds8

About ethyl 1-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]cyclobutane-1-carboxylate

ethyl 1-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]cyclobutane-1-carboxylate (PubChem CID 90160604) has the molecular formula C32H37ClN4O5 and a molecular weight of 593.12 g/mol. Its IUPAC name is ethyl 1-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]cyclobutane-1-carboxylate
PubChem CID90160604
Molecular FormulaC32H37ClN4O5
Molecular Weight593.12 g/mol
Exact Mass592.25
IUPAC Nameethyl 1-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C2CCC(Oc3nc4nc(-c5ccc(C6=CCN(C(=O)CO)CC6)cc5)c(Cl)cc4[nH]3)CC2)CCC1
InChIInChI=1S/C32H37ClN4O5/c1-2-41-30(40)32(14-3-15-32)23-8-10-24(11-9-23)42-31-34-26-18-25(33)28(35-29(26)36-31)22-6-4-20(5-7-22)21-12-16-37(17-13-21)27(39)19-38/h4-7,12,18,23-24,38H,2-3,8-11,13-17,19H2,1H3,(H,34,35,36)
InChIKeyOCXYKMZLDMSCFU-UHFFFAOYSA-N
XLogP5.56
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.12
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]cyclobutane-1-carboxylate with MolForge

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Related Compounds

CID 90275411
CID 90275411
CID 60171618
CID 60171618
CID 121596274
CID 121596274
CID 68351523
CID 68351523
CID 90160406
CID 90160406
CID 90160454
CID 90160454
CID 90160596
CID 90160596
CID 90160599
CID 90160599
CID 90160602
CID 90160602
CID 90160686
CID 90160686
CID 90275359
CID 90275359
CID 90275405
CID 90275405

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]cyclobutane-1-carboxylate (CID 90160604) is ethyl 1-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]cyclobutane-1-carboxylate is CCOC(=O)C1(C2CCC(Oc3nc4nc(-c5ccc(C6=CCN(C(=O)CO)CC6)cc5)c(Cl)cc4[nH]3)CC2)CCC1.
What is the InChIKey of ethyl 1-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]cyclobutane-1-carboxylate?
The InChIKey is OCXYKMZLDMSCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN4O5/c1-2-41-30(40)32(14-3-15-32)23-8-10-24(11-9-23)42-31-34-26-18-25(33)28(35-29(26)36-31)22-6-4-20(5-7-22)21-12-16-37(17-13-21)27(39)19-38/h4-7,12,18,23-24,38H,2-3,8-11,13-17,19H2,1H3,(H,34,35,36).
What are the key properties of ethyl 1-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]cyclobutane-1-carboxylate?
ethyl 1-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]cyclobutane-1-carboxylate has a molecular weight of 593.12 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 90160604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).