2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone

C18H24N4O3S — CID 155519769

IUPAC2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESCc1cncc2cccc(S(=O)(=O)N3CCN(C(=O)CN)CC[C@H]3C)c12
InChIInChI=1S/C18H24N4O3S/c1-13-11-20-12-15-4-3-5-16(18(13)15)26(24,25)22-9-8-21(17(23)10-19)7-6-14(22)2/h3-5,11-12,14H,6-10,19H2,1-2H3/t14-/m1/s1
InChIKeyXGVDTEWKYAYOAZ-CQSZACIVSA-N
MW376.48 g/mol
LogP1.11
Rot. Bonds3

About 2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone

2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone (PubChem CID 155519769) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
PubChem CID155519769
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESCc1cncc2cccc(S(=O)(=O)N3CCN(C(=O)CN)CC[C@H]3C)c12
InChIInChI=1S/C18H24N4O3S/c1-13-11-20-12-15-4-3-5-16(18(13)15)26(24,25)22-9-8-21(17(23)10-19)7-6-14(22)2/h3-5,11-12,14H,6-10,19H2,1-2H3/t14-/m1/s1
InChIKeyXGVDTEWKYAYOAZ-CQSZACIVSA-N
XLogP1.11
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone (CID 155519769) is 2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone is Cc1cncc2cccc(S(=O)(=O)N3CCN(C(=O)CN)CC[C@H]3C)c12.
What is the InChIKey of 2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The InChIKey is XGVDTEWKYAYOAZ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-13-11-20-12-15-4-3-5-16(18(13)15)26(24,25)22-9-8-21(17(23)10-19)7-6-14(22)2/h3-5,11-12,14H,6-10,19H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone has a molecular weight of 376.48 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 155519769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).