3-[2-[6-[2-[(1S)-1-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1-oxoisoquinolin-2-yl]ethoxy]propyl methanesulfonate

C41H63N5O8SSi — CID 164764227

IUPAC3-[2-[6-[2-[(1S)-1-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1-oxoisoquinolin-2-yl]ethoxy]propyl methanesulfonate
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCNCC2)c1ncc(-c2ccc3c(=O)n(CCOCCCOS(C)(=O)=O)ccc3c2)n1COCC[Si](C)(C)C
InChIInChI=1S/C41H63N5O8SSi/c1-6-33(47)11-8-7-9-12-36(44-39(48)35-28-41(35)16-18-42-19-17-41)38-43-29-37(46(38)30-53-25-26-56(3,4)5)32-13-14-34-31(27-32)15-20-45(40(34)49)21-24-52-22-10-23-54-55(2,50)51/h13-15,20,27,29,35-36,42H,6-12,16-19,21-26,28,30H2,1-5H3,(H,44,48)/t35-,36+/m1/s1
InChIKeyVVYKIGZLGQVMSI-XDSPJLLDSA-N
MW814.13 g/mol
LogP6.04
Rot. Bonds24

About 3-[2-[6-[2-[(1S)-1-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1-oxoisoquinolin-2-yl]ethoxy]propyl methanesulfonate

3-[2-[6-[2-[(1S)-1-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1-oxoisoquinolin-2-yl]ethoxy]propyl methanesulfonate (PubChem CID 164764227) has the molecular formula C41H63N5O8SSi and a molecular weight of 814.13 g/mol. Its IUPAC name is 3-[2-[6-[2-[(1S)-1-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1-oxoisoquinolin-2-yl]ethoxy]propyl methanesulfonate.

Molecular Properties

Compound Name3-[2-[6-[2-[(1S)-1-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1-oxoisoquinolin-2-yl]ethoxy]propyl methanesulfonate
PubChem CID164764227
Molecular FormulaC41H63N5O8SSi
Molecular Weight814.13 g/mol
Exact Mass813.42
IUPAC Name3-[2-[6-[2-[(1S)-1-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1-oxoisoquinolin-2-yl]ethoxy]propyl methanesulfonate
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCNCC2)c1ncc(-c2ccc3c(=O)n(CCOCCCOS(C)(=O)=O)ccc3c2)n1COCC[Si](C)(C)C
InChIInChI=1S/C41H63N5O8SSi/c1-6-33(47)11-8-7-9-12-36(44-39(48)35-28-41(35)16-18-42-19-17-41)38-43-29-37(46(38)30-53-25-26-56(3,4)5)32-13-14-34-31(27-32)15-20-45(40(34)49)21-24-52-22-10-23-54-55(2,50)51/h13-15,20,27,29,35-36,42H,6-12,16-19,21-26,28,30H2,1-5H3,(H,44,48)/t35-,36+/m1/s1
InChIKeyVVYKIGZLGQVMSI-XDSPJLLDSA-N
XLogP6.04
TPSA159.85 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.13
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-[2-[6-[2-[(1S)-1-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1-oxoisoquinolin-2-yl]ethoxy]propyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[2-[(1S)-1-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1-oxoisoquinolin-2-yl]ethoxy]propyl methanesulfonate?
The IUPAC name of 3-[2-[6-[2-[(1S)-1-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1-oxoisoquinolin-2-yl]ethoxy]propyl methanesulfonate (CID 164764227) is 3-[2-[6-[2-[(1S)-1-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1-oxoisoquinolin-2-yl]ethoxy]propyl methanesulfonate.
What is the SMILES notation for 3-[2-[6-[2-[(1S)-1-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1-oxoisoquinolin-2-yl]ethoxy]propyl methanesulfonate?
The canonical SMILES for 3-[2-[6-[2-[(1S)-1-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1-oxoisoquinolin-2-yl]ethoxy]propyl methanesulfonate is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCNCC2)c1ncc(-c2ccc3c(=O)n(CCOCCCOS(C)(=O)=O)ccc3c2)n1COCC[Si](C)(C)C.
What is the InChIKey of 3-[2-[6-[2-[(1S)-1-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1-oxoisoquinolin-2-yl]ethoxy]propyl methanesulfonate?
The InChIKey is VVYKIGZLGQVMSI-XDSPJLLDSA-N. The full InChI is InChI=1S/C41H63N5O8SSi/c1-6-33(47)11-8-7-9-12-36(44-39(48)35-28-41(35)16-18-42-19-17-41)38-43-29-37(46(38)30-53-25-26-56(3,4)5)32-13-14-34-31(27-32)15-20-45(40(34)49)21-24-52-22-10-23-54-55(2,50)51/h13-15,20,27,29,35-36,42H,6-12,16-19,21-26,28,30H2,1-5H3,(H,44,48)/t35-,36+/m1/s1.
What are the key properties of 3-[2-[6-[2-[(1S)-1-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1-oxoisoquinolin-2-yl]ethoxy]propyl methanesulfonate?
3-[2-[6-[2-[(1S)-1-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1-oxoisoquinolin-2-yl]ethoxy]propyl methanesulfonate has a molecular weight of 814.13 g/mol, XLogP of 6.04, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[2-[(1S)-1-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1-oxoisoquinolin-2-yl]ethoxy]propyl methanesulfonate is sourced from PubChem (CID 164764227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).