benzyl 4-isoquinolin-5-ylsulfonyl-1,4-diazepane-1-carboxylate

C22H23N3O4S — CID 66554217

IUPACbenzyl 4-isoquinolin-5-ylsulfonyl-1,4-diazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C22H23N3O4S/c26-22(29-17-18-6-2-1-3-7-18)24-12-5-13-25(15-14-24)30(27,28)21-9-4-8-19-16-23-11-10-20(19)21/h1-4,6-11,16H,5,12-15,17H2
InChIKeyMKEBOFWEANVVOK-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.27
Rot. Bonds4

About benzyl 4-isoquinolin-5-ylsulfonyl-1,4-diazepane-1-carboxylate

benzyl 4-isoquinolin-5-ylsulfonyl-1,4-diazepane-1-carboxylate (PubChem CID 66554217) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is benzyl 4-isoquinolin-5-ylsulfonyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-isoquinolin-5-ylsulfonyl-1,4-diazepane-1-carboxylate
PubChem CID66554217
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Namebenzyl 4-isoquinolin-5-ylsulfonyl-1,4-diazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C22H23N3O4S/c26-22(29-17-18-6-2-1-3-7-18)24-12-5-13-25(15-14-24)30(27,28)21-9-4-8-19-16-23-11-10-20(19)21/h1-4,6-11,16H,5,12-15,17H2
InChIKeyMKEBOFWEANVVOK-UHFFFAOYSA-N
XLogP3.27
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)-2-(methylamino)ethanone
CID 120704322
4-isoquinolin-5-ylsulfonylpiperazine-1-carboximidamide
CID 14416514
2-chloro-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 167952786
N-[2-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide
CID 166412324
benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 110798888
[2-(4-bromophenyl)quinolin-4-yl]-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methanone
CID 167935259
1-isoquinolin-5-ylsulfonyl-N-(2-phenylethyl)piperidine-4-carboxamide
CID 42476381
benzyl 4-[2-[2-(dimethylamino)ethyl-isoquinolin-5-ylsulfonylamino]-3-(4-methoxyphenyl)propyl]piperazine-1-carboxylate
CID 139833050
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-butylsulfonyl-1,4-diazepane-1-carboxylate
CID 110799289
5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline
CID 63400965
cyclopentyl-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone
CID 24945401

Frequently Asked Questions

What is the IUPAC name of benzyl 4-isoquinolin-5-ylsulfonyl-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-isoquinolin-5-ylsulfonyl-1,4-diazepane-1-carboxylate (CID 66554217) is benzyl 4-isoquinolin-5-ylsulfonyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-isoquinolin-5-ylsulfonyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-isoquinolin-5-ylsulfonyl-1,4-diazepane-1-carboxylate is O=C(OCc1ccccc1)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1.
What is the InChIKey of benzyl 4-isoquinolin-5-ylsulfonyl-1,4-diazepane-1-carboxylate?
The InChIKey is MKEBOFWEANVVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c26-22(29-17-18-6-2-1-3-7-18)24-12-5-13-25(15-14-24)30(27,28)21-9-4-8-19-16-23-11-10-20(19)21/h1-4,6-11,16H,5,12-15,17H2.
What are the key properties of benzyl 4-isoquinolin-5-ylsulfonyl-1,4-diazepane-1-carboxylate?
benzyl 4-isoquinolin-5-ylsulfonyl-1,4-diazepane-1-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-isoquinolin-5-ylsulfonyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 66554217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).