cycloheptyl-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone

C22H27N3O3 — CID 45210720

IUPACcycloheptyl-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
SMILESO=C(C1CCCCCC1)N1CCc2[nH]nc(C3COc4ccccc4O3)c2C1
InChIInChI=1S/C22H27N3O3/c26-22(15-7-3-1-2-4-8-15)25-12-11-17-16(13-25)21(24-23-17)20-14-27-18-9-5-6-10-19(18)28-20/h5-6,9-10,15,20H,1-4,7-8,11-14H2,(H,23,24)
InChIKeyNIJMVFYXUDOKHE-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.78
Rot. Bonds2

About cycloheptyl-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone

cycloheptyl-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone (PubChem CID 45210720) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is cycloheptyl-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Namecycloheptyl-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
PubChem CID45210720
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Namecycloheptyl-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
SMILESO=C(C1CCCCCC1)N1CCc2[nH]nc(C3COc4ccccc4O3)c2C1
InChIInChI=1S/C22H27N3O3/c26-22(15-7-3-1-2-4-8-15)25-12-11-17-16(13-25)21(24-23-17)20-14-27-18-9-5-6-10-19(18)28-20/h5-6,9-10,15,20H,1-4,7-8,11-14H2,(H,23,24)
InChIKeyNIJMVFYXUDOKHE-UHFFFAOYSA-N
XLogP3.78
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 29029650
(3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-cycloheptylmethanone
CID 46984747
[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 108726093
cyclohexyl-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methanone
CID 51150235
[3-(2,3-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(3R)-3,4-dihydro-2H-chromen-3-yl]methanone
CID 31259672
(3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 126443103
oxolan-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 45233016
cyclobutyl-[3-(morpholine-4-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 42873495
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
cyclopropyl-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 154571091
5-(cyclobutanecarbonyl)-N-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 42873570

Frequently Asked Questions

What is the IUPAC name of cycloheptyl-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone?
The IUPAC name of cycloheptyl-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone (CID 45210720) is cycloheptyl-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone.
What is the SMILES notation for cycloheptyl-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone?
The canonical SMILES for cycloheptyl-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone is O=C(C1CCCCCC1)N1CCc2[nH]nc(C3COc4ccccc4O3)c2C1.
What is the InChIKey of cycloheptyl-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone?
The InChIKey is NIJMVFYXUDOKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c26-22(15-7-3-1-2-4-8-15)25-12-11-17-16(13-25)21(24-23-17)20-14-27-18-9-5-6-10-19(18)28-20/h5-6,9-10,15,20H,1-4,7-8,11-14H2,(H,23,24).
What are the key properties of cycloheptyl-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone?
cycloheptyl-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone has a molecular weight of 381.48 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone is sourced from PubChem (CID 45210720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).