tert-butyl 4-[2-(cyclopropylmethyl)-6-methyl-1-oxoisoquinolin-4-yl]sulfonyl-1,4-diazepane-1-carboxylate

C24H33N3O5S — CID 143969015

IUPACtert-butyl 4-[2-(cyclopropylmethyl)-6-methyl-1-oxoisoquinolin-4-yl]sulfonyl-1,4-diazepane-1-carboxylate
SMILESCc1ccc2c(=O)n(CC3CC3)cc(S(=O)(=O)N3CCCN(C(=O)OC(C)(C)C)CC3)c2c1
InChIInChI=1S/C24H33N3O5S/c1-17-6-9-19-20(14-17)21(16-26(22(19)28)15-18-7-8-18)33(30,31)27-11-5-10-25(12-13-27)23(29)32-24(2,3)4/h6,9,14,16,18H,5,7-8,10-13,15H2,1-4H3
InChIKeyOPVZTBKPRIVHIJ-UHFFFAOYSA-N
MW475.61 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl 4-[2-(cyclopropylmethyl)-6-methyl-1-oxoisoquinolin-4-yl]sulfonyl-1,4-diazepane-1-carboxylate

tert-butyl 4-[2-(cyclopropylmethyl)-6-methyl-1-oxoisoquinolin-4-yl]sulfonyl-1,4-diazepane-1-carboxylate (PubChem CID 143969015) has the molecular formula C24H33N3O5S and a molecular weight of 475.61 g/mol. Its IUPAC name is tert-butyl 4-[2-(cyclopropylmethyl)-6-methyl-1-oxoisoquinolin-4-yl]sulfonyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(cyclopropylmethyl)-6-methyl-1-oxoisoquinolin-4-yl]sulfonyl-1,4-diazepane-1-carboxylate
PubChem CID143969015
Molecular FormulaC24H33N3O5S
Molecular Weight475.61 g/mol
Exact Mass475.21
IUPAC Nametert-butyl 4-[2-(cyclopropylmethyl)-6-methyl-1-oxoisoquinolin-4-yl]sulfonyl-1,4-diazepane-1-carboxylate
SMILESCc1ccc2c(=O)n(CC3CC3)cc(S(=O)(=O)N3CCCN(C(=O)OC(C)(C)C)CC3)c2c1
InChIInChI=1S/C24H33N3O5S/c1-17-6-9-19-20(14-17)21(16-26(22(19)28)15-18-7-8-18)33(30,31)27-11-5-10-25(12-13-27)23(29)32-24(2,3)4/h6,9,14,16,18H,5,7-8,10-13,15H2,1-4H3
InChIKeyOPVZTBKPRIVHIJ-UHFFFAOYSA-N
XLogP3.35
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-(cyclopropylmethyl)-6-methyl-1-oxoisoquinolin-4-yl]sulfonyl-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[[1-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperidin-4-yl]methyl]carbamate
CID 57439907
tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 59152078
ethyl 6-methyl-1-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
CID 143904124
tert-butyl 4-(4-bromo-3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 58901736
tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate
CID 58901777
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
tert-butyl 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 164529534
tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 58901884
tert-butyl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 95752677
tert-butyl 4-[[1-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate
CID 142711215
ethyl 4-(2-bromo-4-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 55565612

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(cyclopropylmethyl)-6-methyl-1-oxoisoquinolin-4-yl]sulfonyl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(cyclopropylmethyl)-6-methyl-1-oxoisoquinolin-4-yl]sulfonyl-1,4-diazepane-1-carboxylate (CID 143969015) is tert-butyl 4-[2-(cyclopropylmethyl)-6-methyl-1-oxoisoquinolin-4-yl]sulfonyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(cyclopropylmethyl)-6-methyl-1-oxoisoquinolin-4-yl]sulfonyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(cyclopropylmethyl)-6-methyl-1-oxoisoquinolin-4-yl]sulfonyl-1,4-diazepane-1-carboxylate is Cc1ccc2c(=O)n(CC3CC3)cc(S(=O)(=O)N3CCCN(C(=O)OC(C)(C)C)CC3)c2c1.
What is the InChIKey of tert-butyl 4-[2-(cyclopropylmethyl)-6-methyl-1-oxoisoquinolin-4-yl]sulfonyl-1,4-diazepane-1-carboxylate?
The InChIKey is OPVZTBKPRIVHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5S/c1-17-6-9-19-20(14-17)21(16-26(22(19)28)15-18-7-8-18)33(30,31)27-11-5-10-25(12-13-27)23(29)32-24(2,3)4/h6,9,14,16,18H,5,7-8,10-13,15H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(cyclopropylmethyl)-6-methyl-1-oxoisoquinolin-4-yl]sulfonyl-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-(cyclopropylmethyl)-6-methyl-1-oxoisoquinolin-4-yl]sulfonyl-1,4-diazepane-1-carboxylate has a molecular weight of 475.61 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(cyclopropylmethyl)-6-methyl-1-oxoisoquinolin-4-yl]sulfonyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 143969015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).