tert-butyl 2-[4-[2-(1-propyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethyl]cyclohexyl]acetate

C24H41N3O2 — CID 159518472

IUPACtert-butyl 2-[4-[2-(1-propyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethyl]cyclohexyl]acetate
SMILESCCCn1ncc2c1CCN(CCC1CCC(CC(=O)OC(C)(C)C)CC1)CC2
InChIInChI=1S/C24H41N3O2/c1-5-13-27-22-12-16-26(15-11-21(22)18-25-27)14-10-19-6-8-20(9-7-19)17-23(28)29-24(2,3)4/h18-20H,5-17H2,1-4H3
InChIKeyXXZMWIOHRDSVDF-UHFFFAOYSA-N
MW403.61 g/mol
LogP4.62
Rot. Bonds7

About tert-butyl 2-[4-[2-(1-propyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethyl]cyclohexyl]acetate

tert-butyl 2-[4-[2-(1-propyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethyl]cyclohexyl]acetate (PubChem CID 159518472) has the molecular formula C24H41N3O2 and a molecular weight of 403.61 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-(1-propyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethyl]cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-(1-propyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethyl]cyclohexyl]acetate
PubChem CID159518472
Molecular FormulaC24H41N3O2
Molecular Weight403.61 g/mol
Exact Mass403.32
IUPAC Nametert-butyl 2-[4-[2-(1-propyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethyl]cyclohexyl]acetate
SMILESCCCn1ncc2c1CCN(CCC1CCC(CC(=O)OC(C)(C)C)CC1)CC2
InChIInChI=1S/C24H41N3O2/c1-5-13-27-22-12-16-26(15-11-21(22)18-25-27)14-10-19-6-8-20(9-7-19)17-23(28)29-24(2,3)4/h18-20H,5-17H2,1-4H3
InChIKeyXXZMWIOHRDSVDF-UHFFFAOYSA-N
XLogP4.62
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.61
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-(1-propyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethyl]cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[4-[2-(1-propyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethyl]cyclohexyl]acetate (CID 159518472) is tert-butyl 2-[4-[2-(1-propyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethyl]cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[2-(1-propyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethyl]cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[2-(1-propyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethyl]cyclohexyl]acetate is CCCn1ncc2c1CCN(CCC1CCC(CC(=O)OC(C)(C)C)CC1)CC2.
What is the InChIKey of tert-butyl 2-[4-[2-(1-propyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethyl]cyclohexyl]acetate?
The InChIKey is XXZMWIOHRDSVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O2/c1-5-13-27-22-12-16-26(15-11-21(22)18-25-27)14-10-19-6-8-20(9-7-19)17-23(28)29-24(2,3)4/h18-20H,5-17H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[2-(1-propyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethyl]cyclohexyl]acetate?
tert-butyl 2-[4-[2-(1-propyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethyl]cyclohexyl]acetate has a molecular weight of 403.61 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-(1-propyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethyl]cyclohexyl]acetate is sourced from PubChem (CID 159518472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).