propan-2-yl 3-butyl-6-(cyclohexanecarbonyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate

C24H37N3O3 — CID 121358839

IUPACpropan-2-yl 3-butyl-6-(cyclohexanecarbonyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
SMILESCCCCc1[nH]nc2c1C(C)(C)CN(C(=O)C1CCCCC1)C=C2C(=O)OC(C)C
InChIInChI=1S/C24H37N3O3/c1-6-7-13-19-20-21(26-25-19)18(23(29)30-16(2)3)14-27(15-24(20,4)5)22(28)17-11-9-8-10-12-17/h14,16-17H,6-13,15H2,1-5H3,(H,25,26)
InChIKeyQQKIXVHMRPEARJ-UHFFFAOYSA-N
MW415.58 g/mol
LogP4.74
Rot. Bonds6

About propan-2-yl 3-butyl-6-(cyclohexanecarbonyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate

propan-2-yl 3-butyl-6-(cyclohexanecarbonyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate (PubChem CID 121358839) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is propan-2-yl 3-butyl-6-(cyclohexanecarbonyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-butyl-6-(cyclohexanecarbonyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
PubChem CID121358839
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Namepropan-2-yl 3-butyl-6-(cyclohexanecarbonyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
SMILESCCCCc1[nH]nc2c1C(C)(C)CN(C(=O)C1CCCCC1)C=C2C(=O)OC(C)C
InChIInChI=1S/C24H37N3O3/c1-6-7-13-19-20-21(26-25-19)18(23(29)30-16(2)3)14-27(15-24(20,4)5)22(28)17-11-9-8-10-12-17/h14,16-17H,6-13,15H2,1-5H3,(H,25,26)
InChIKeyQQKIXVHMRPEARJ-UHFFFAOYSA-N
XLogP4.74
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-butyl-6-(cyclohexanecarbonyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
The IUPAC name of propan-2-yl 3-butyl-6-(cyclohexanecarbonyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate (CID 121358839) is propan-2-yl 3-butyl-6-(cyclohexanecarbonyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate.
What is the SMILES notation for propan-2-yl 3-butyl-6-(cyclohexanecarbonyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
The canonical SMILES for propan-2-yl 3-butyl-6-(cyclohexanecarbonyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate is CCCCc1[nH]nc2c1C(C)(C)CN(C(=O)C1CCCCC1)C=C2C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-butyl-6-(cyclohexanecarbonyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
The InChIKey is QQKIXVHMRPEARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O3/c1-6-7-13-19-20-21(26-25-19)18(23(29)30-16(2)3)14-27(15-24(20,4)5)22(28)17-11-9-8-10-12-17/h14,16-17H,6-13,15H2,1-5H3,(H,25,26).
What are the key properties of propan-2-yl 3-butyl-6-(cyclohexanecarbonyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
propan-2-yl 3-butyl-6-(cyclohexanecarbonyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate has a molecular weight of 415.58 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-butyl-6-(cyclohexanecarbonyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate is sourced from PubChem (CID 121358839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).