2-[1-(azepan-1-yl)-2-(2H-isoindol-1-yl)cycloheptyl]-1H-imidazo[4,5-b]pyridine

C27H33N5 — CID 174618677

IUPAC2-[1-(azepan-1-yl)-2-(2H-isoindol-1-yl)cycloheptyl]-1H-imidazo[4,5-b]pyridine
SMILESc1ccc2c(C3CCCCCC3(c3nc4ncccc4[nH]3)N3CCCCCC3)[nH]cc2c1
InChIInChI=1S/C27H33N5/c1-2-9-18-32(17-8-1)27(26-30-23-14-10-16-28-25(23)31-26)15-7-3-4-13-22(27)24-21-12-6-5-11-20(21)19-29-24/h5-6,10-12,14,16,19,22,29H,1-4,7-9,13,15,17-18H2,(H,28,30,31)
InChIKeySJRHWDSKCYMHJZ-UHFFFAOYSA-N
MW427.60 g/mol
LogP6.26
Rot. Bonds3

About 2-[1-(azepan-1-yl)-2-(2H-isoindol-1-yl)cycloheptyl]-1H-imidazo[4,5-b]pyridine

2-[1-(azepan-1-yl)-2-(2H-isoindol-1-yl)cycloheptyl]-1H-imidazo[4,5-b]pyridine (PubChem CID 174618677) has the molecular formula C27H33N5 and a molecular weight of 427.60 g/mol. Its IUPAC name is 2-[1-(azepan-1-yl)-2-(2H-isoindol-1-yl)cycloheptyl]-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[1-(azepan-1-yl)-2-(2H-isoindol-1-yl)cycloheptyl]-1H-imidazo[4,5-b]pyridine
PubChem CID174618677
Molecular FormulaC27H33N5
Molecular Weight427.60 g/mol
Exact Mass427.27
IUPAC Name2-[1-(azepan-1-yl)-2-(2H-isoindol-1-yl)cycloheptyl]-1H-imidazo[4,5-b]pyridine
SMILESc1ccc2c(C3CCCCCC3(c3nc4ncccc4[nH]3)N3CCCCCC3)[nH]cc2c1
InChIInChI=1S/C27H33N5/c1-2-9-18-32(17-8-1)27(26-30-23-14-10-16-28-25(23)31-26)15-7-3-4-13-22(27)24-21-12-6-5-11-20(21)19-29-24/h5-6,10-12,14,16,19,22,29H,1-4,7-9,13,15,17-18H2,(H,28,30,31)
InChIKeySJRHWDSKCYMHJZ-UHFFFAOYSA-N
XLogP6.26
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.60
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(azepan-1-yl)-2-(2H-isoindol-1-yl)cycloheptyl]-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 2-[1-(azepan-1-yl)-2-(2H-isoindol-1-yl)cycloheptyl]-1H-imidazo[4,5-b]pyridine (CID 174618677) is 2-[1-(azepan-1-yl)-2-(2H-isoindol-1-yl)cycloheptyl]-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[1-(azepan-1-yl)-2-(2H-isoindol-1-yl)cycloheptyl]-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[1-(azepan-1-yl)-2-(2H-isoindol-1-yl)cycloheptyl]-1H-imidazo[4,5-b]pyridine is c1ccc2c(C3CCCCCC3(c3nc4ncccc4[nH]3)N3CCCCCC3)[nH]cc2c1.
What is the InChIKey of 2-[1-(azepan-1-yl)-2-(2H-isoindol-1-yl)cycloheptyl]-1H-imidazo[4,5-b]pyridine?
The InChIKey is SJRHWDSKCYMHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5/c1-2-9-18-32(17-8-1)27(26-30-23-14-10-16-28-25(23)31-26)15-7-3-4-13-22(27)24-21-12-6-5-11-20(21)19-29-24/h5-6,10-12,14,16,19,22,29H,1-4,7-9,13,15,17-18H2,(H,28,30,31).
What are the key properties of 2-[1-(azepan-1-yl)-2-(2H-isoindol-1-yl)cycloheptyl]-1H-imidazo[4,5-b]pyridine?
2-[1-(azepan-1-yl)-2-(2H-isoindol-1-yl)cycloheptyl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 427.60 g/mol, XLogP of 6.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(azepan-1-yl)-2-(2H-isoindol-1-yl)cycloheptyl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 174618677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).