1-[4-[[6-chloro-5-(4-phenylcyclohexen-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]piperidin-1-yl]-2-methylpropan-1-one

C27H31ClN4O2 — CID 71493119

IUPAC1-[4-[[6-chloro-5-(4-phenylcyclohexen-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(Oc2nc3nc(C4=CCC(c5ccccc5)CC4)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C27H31ClN4O2/c1-17(2)26(33)32-14-12-21(13-15-32)34-27-29-23-16-22(28)24(30-25(23)31-27)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-7,10,16-17,19,21H,8-9,11-15H2,1-2H3,(H,29,30,31)
InChIKeyQDLALEZFVRSASK-UHFFFAOYSA-N
MW479.02 g/mol
LogP5.99
Rot. Bonds5

About 1-[4-[[6-chloro-5-(4-phenylcyclohexen-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]piperidin-1-yl]-2-methylpropan-1-one

1-[4-[[6-chloro-5-(4-phenylcyclohexen-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 71493119) has the molecular formula C27H31ClN4O2 and a molecular weight of 479.02 g/mol. Its IUPAC name is 1-[4-[[6-chloro-5-(4-phenylcyclohexen-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[6-chloro-5-(4-phenylcyclohexen-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID71493119
Molecular FormulaC27H31ClN4O2
Molecular Weight479.02 g/mol
Exact Mass478.21
IUPAC Name1-[4-[[6-chloro-5-(4-phenylcyclohexen-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(Oc2nc3nc(C4=CCC(c5ccccc5)CC4)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C27H31ClN4O2/c1-17(2)26(33)32-14-12-21(13-15-32)34-27-29-23-16-22(28)24(30-25(23)31-27)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-7,10,16-17,19,21H,8-9,11-15H2,1-2H3,(H,29,30,31)
InChIKeyQDLALEZFVRSASK-UHFFFAOYSA-N
XLogP5.99
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.02
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[6-chloro-5-(4-phenylcyclohexen-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]piperidin-1-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-chloro-5-(4-phenylcyclohexen-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[[6-chloro-5-(4-phenylcyclohexen-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]piperidin-1-yl]-2-methylpropan-1-one (CID 71493119) is 1-[4-[[6-chloro-5-(4-phenylcyclohexen-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[[6-chloro-5-(4-phenylcyclohexen-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[[6-chloro-5-(4-phenylcyclohexen-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]piperidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC(Oc2nc3nc(C4=CCC(c5ccccc5)CC4)c(Cl)cc3[nH]2)CC1.
What is the InChIKey of 1-[4-[[6-chloro-5-(4-phenylcyclohexen-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is QDLALEZFVRSASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O2/c1-17(2)26(33)32-14-12-21(13-15-32)34-27-29-23-16-22(28)24(30-25(23)31-27)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-7,10,16-17,19,21H,8-9,11-15H2,1-2H3,(H,29,30,31).
What are the key properties of 1-[4-[[6-chloro-5-(4-phenylcyclohexen-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]piperidin-1-yl]-2-methylpropan-1-one?
1-[4-[[6-chloro-5-(4-phenylcyclohexen-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 479.02 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-chloro-5-(4-phenylcyclohexen-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 71493119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).