tert-butyl N-[[1-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperidin-4-yl]methyl]carbamate

C24H32BrN3O5S — CID 57439907

IUPACtert-butyl N-[[1-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(S(=O)(=O)c2cn(CC3CC3)c(=O)c3ccc(Br)cc23)CC1
InChIInChI=1S/C24H32BrN3O5S/c1-24(2,3)33-23(30)26-13-16-8-10-28(11-9-16)34(31,32)21-15-27(14-17-4-5-17)22(29)19-7-6-18(25)12-20(19)21/h6-7,12,15-17H,4-5,8-11,13-14H2,1-3H3,(H,26,30)
InChIKeyDWVCBGBMSNKMQS-UHFFFAOYSA-N
MW554.51 g/mol
LogP4.10
Rot. Bonds6

About tert-butyl N-[[1-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperidin-4-yl]methyl]carbamate (PubChem CID 57439907) has the molecular formula C24H32BrN3O5S and a molecular weight of 554.51 g/mol. Its IUPAC name is tert-butyl N-[[1-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperidin-4-yl]methyl]carbamate
PubChem CID57439907
Molecular FormulaC24H32BrN3O5S
Molecular Weight554.51 g/mol
Exact Mass553.12
IUPAC Nametert-butyl N-[[1-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(S(=O)(=O)c2cn(CC3CC3)c(=O)c3ccc(Br)cc23)CC1
InChIInChI=1S/C24H32BrN3O5S/c1-24(2,3)33-23(30)26-13-16-8-10-28(11-9-16)34(31,32)21-15-27(14-17-4-5-17)22(29)19-7-6-18(25)12-20(19)21/h6-7,12,15-17H,4-5,8-11,13-14H2,1-3H3,(H,26,30)
InChIKeyDWVCBGBMSNKMQS-UHFFFAOYSA-N
XLogP4.10
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[1-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperidin-4-yl]methyl]carbamate with MolForge

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Related Compounds

4-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperazine-1-carboxylic acid
CID 67134276
tert-butyl 4-[2-(cyclopropylmethyl)-6-methyl-1-oxoisoquinolin-4-yl]sulfonyl-1,4-diazepane-1-carboxylate
CID 143969015
tert-butyl N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate
CID 23553541
tert-butyl N-[(1-ethylsulfonylpiperidin-4-yl)methyl]carbamate
CID 53256443
tert-butyl N-[[1-(3-bromophenyl)sulfonylazetidin-3-yl]methyl]carbamate
CID 155385811
tert-butyl N-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate
CID 141128397
tert-butyl 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 164529534
tert-butyl N-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate
CID 171396385
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
[1-[6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperidin-4-yl]carbamic acid
CID 67391023
tert-butyl N-[[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methyl]carbamate
CID 135337056
tert-butyl N-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]carbamate
CID 71632534

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperidin-4-yl]methyl]carbamate (CID 57439907) is tert-butyl N-[[1-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(S(=O)(=O)c2cn(CC3CC3)c(=O)c3ccc(Br)cc23)CC1.
What is the InChIKey of tert-butyl N-[[1-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperidin-4-yl]methyl]carbamate?
The InChIKey is DWVCBGBMSNKMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrN3O5S/c1-24(2,3)33-23(30)26-13-16-8-10-28(11-9-16)34(31,32)21-15-27(14-17-4-5-17)22(29)19-7-6-18(25)12-20(19)21/h6-7,12,15-17H,4-5,8-11,13-14H2,1-3H3,(H,26,30).
What are the key properties of tert-butyl N-[[1-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperidin-4-yl]methyl]carbamate has a molecular weight of 554.51 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 57439907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).