2-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)cyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone

C29H29N5O — CID 147163811

IUPAC2-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)cyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
SMILESCc1cc(C2=NCc3ccc(C(=O)CC4CCCC(Cn5cnc6cccnc65)C4)cc32)ccn1
InChIInChI=1S/C29H29N5O/c1-19-12-23(9-11-30-19)28-25-15-22(7-8-24(25)16-32-28)27(35)14-20-4-2-5-21(13-20)17-34-18-33-26-6-3-10-31-29(26)34/h3,6-12,15,18,20-21H,2,4-5,13-14,16-17H2,1H3
InChIKeyBWJAEGFPGCRHES-UHFFFAOYSA-N
MW463.59 g/mol
LogP5.57
Rot. Bonds6

About 2-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)cyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone

2-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)cyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone (PubChem CID 147163811) has the molecular formula C29H29N5O and a molecular weight of 463.59 g/mol. Its IUPAC name is 2-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)cyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone.

Molecular Properties

Compound Name2-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)cyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
PubChem CID147163811
Molecular FormulaC29H29N5O
Molecular Weight463.59 g/mol
Exact Mass463.24
IUPAC Name2-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)cyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
SMILESCc1cc(C2=NCc3ccc(C(=O)CC4CCCC(Cn5cnc6cccnc65)C4)cc32)ccn1
InChIInChI=1S/C29H29N5O/c1-19-12-23(9-11-30-19)28-25-15-22(7-8-24(25)16-32-28)27(35)14-20-4-2-5-21(13-20)17-34-18-33-26-6-3-10-31-29(26)34/h3,6-12,15,18,20-21H,2,4-5,13-14,16-17H2,1H3
InChIKeyBWJAEGFPGCRHES-UHFFFAOYSA-N
XLogP5.57
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)cyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
The IUPAC name of 2-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)cyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone (CID 147163811) is 2-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)cyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone.
What is the SMILES notation for 2-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)cyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
The canonical SMILES for 2-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)cyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone is Cc1cc(C2=NCc3ccc(C(=O)CC4CCCC(Cn5cnc6cccnc65)C4)cc32)ccn1.
What is the InChIKey of 2-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)cyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
The InChIKey is BWJAEGFPGCRHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O/c1-19-12-23(9-11-30-19)28-25-15-22(7-8-24(25)16-32-28)27(35)14-20-4-2-5-21(13-20)17-34-18-33-26-6-3-10-31-29(26)34/h3,6-12,15,18,20-21H,2,4-5,13-14,16-17H2,1H3.
What are the key properties of 2-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)cyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
2-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)cyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone has a molecular weight of 463.59 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)cyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone is sourced from PubChem (CID 147163811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).