methyl (2S)-2-[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]-6-nitrooxyhexanoate

C21H28N4O8S — CID 178027637

IUPACmethyl (2S)-2-[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]-6-nitrooxyhexanoate
SMILESCOC(=O)[C@H](CCCCO[N+](=O)[O-])n1cc(C)c2c(S(=O)(=O)N3CCC(N)C3)cccc2c1=O
InChIInChI=1S/C21H28N4O8S/c1-14-12-24(17(21(27)32-2)7-3-4-11-33-25(28)29)20(26)16-6-5-8-18(19(14)16)34(30,31)23-10-9-15(22)13-23/h5-6,8,12,15,17H,3-4,7,9-11,13,22H2,1-2H3/t15?,17-/m0/s1
InChIKeyQVVWWCVKBOVOJL-LWKPJOBUSA-N
MW496.54 g/mol
LogP1.12
Rot. Bonds10

About methyl (2S)-2-[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]-6-nitrooxyhexanoate

methyl (2S)-2-[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]-6-nitrooxyhexanoate (PubChem CID 178027637) has the molecular formula C21H28N4O8S and a molecular weight of 496.54 g/mol. Its IUPAC name is methyl (2S)-2-[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]-6-nitrooxyhexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]-6-nitrooxyhexanoate
PubChem CID178027637
Molecular FormulaC21H28N4O8S
Molecular Weight496.54 g/mol
Exact Mass496.16
IUPAC Namemethyl (2S)-2-[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]-6-nitrooxyhexanoate
SMILESCOC(=O)[C@H](CCCCO[N+](=O)[O-])n1cc(C)c2c(S(=O)(=O)N3CCC(N)C3)cccc2c1=O
InChIInChI=1S/C21H28N4O8S/c1-14-12-24(17(21(27)32-2)7-3-4-11-33-25(28)29)20(26)16-6-5-8-18(19(14)16)34(30,31)23-10-9-15(22)13-23/h5-6,8,12,15,17H,3-4,7,9-11,13,22H2,1-2H3/t15?,17-/m0/s1
InChIKeyQVVWWCVKBOVOJL-LWKPJOBUSA-N
XLogP1.12
TPSA164.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]-6-nitrooxyhexanoate?
The IUPAC name of methyl (2S)-2-[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]-6-nitrooxyhexanoate (CID 178027637) is methyl (2S)-2-[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]-6-nitrooxyhexanoate.
What is the SMILES notation for methyl (2S)-2-[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]-6-nitrooxyhexanoate?
The canonical SMILES for methyl (2S)-2-[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]-6-nitrooxyhexanoate is COC(=O)[C@H](CCCCO[N+](=O)[O-])n1cc(C)c2c(S(=O)(=O)N3CCC(N)C3)cccc2c1=O.
What is the InChIKey of methyl (2S)-2-[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]-6-nitrooxyhexanoate?
The InChIKey is QVVWWCVKBOVOJL-LWKPJOBUSA-N. The full InChI is InChI=1S/C21H28N4O8S/c1-14-12-24(17(21(27)32-2)7-3-4-11-33-25(28)29)20(26)16-6-5-8-18(19(14)16)34(30,31)23-10-9-15(22)13-23/h5-6,8,12,15,17H,3-4,7,9-11,13,22H2,1-2H3/t15?,17-/m0/s1.
What are the key properties of methyl (2S)-2-[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]-6-nitrooxyhexanoate?
methyl (2S)-2-[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]-6-nitrooxyhexanoate has a molecular weight of 496.54 g/mol, XLogP of 1.12, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]-6-nitrooxyhexanoate is sourced from PubChem (CID 178027637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).