(2S)-6-ethyl-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide

C31H41N5O2 — CID 162506796

IUPAC(2S)-6-ethyl-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc3ccncc3c2)[nH]1
InChIInChI=1S/C31H41N5O2/c1-3-25(37)8-6-5-7-9-27(35-30(38)26-19-31(26)13-16-36(4-2)17-14-31)29-33-21-28(34-29)23-11-10-22-12-15-32-20-24(22)18-23/h10-12,15,18,20-21,26-27H,3-9,13-14,16-17,19H2,1-2H3,(H,33,34)(H,35,38)/t26-,27+/m1/s1
InChIKeyLFKMEUIGEGSJAQ-SXOMAYOGSA-N
MW515.70 g/mol
LogP5.83
Rot. Bonds12

About (2S)-6-ethyl-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-ethyl-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506796) has the molecular formula C31H41N5O2 and a molecular weight of 515.70 g/mol. Its IUPAC name is (2S)-6-ethyl-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-ethyl-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162506796
Molecular FormulaC31H41N5O2
Molecular Weight515.70 g/mol
Exact Mass515.33
IUPAC Name(2S)-6-ethyl-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc3ccncc3c2)[nH]1
InChIInChI=1S/C31H41N5O2/c1-3-25(37)8-6-5-7-9-27(35-30(38)26-19-31(26)13-16-36(4-2)17-14-31)29-33-21-28(34-29)23-11-10-22-12-15-32-20-24(22)18-23/h10-12,15,18,20-21,26-27H,3-9,13-14,16-17,19H2,1-2H3,(H,33,34)(H,35,38)/t26-,27+/m1/s1
InChIKeyLFKMEUIGEGSJAQ-SXOMAYOGSA-N
XLogP5.83
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-6-ethyl-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-ethyl-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-ethyl-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 162506796) is (2S)-6-ethyl-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-ethyl-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-ethyl-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc3ccncc3c2)[nH]1.
What is the InChIKey of (2S)-6-ethyl-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is LFKMEUIGEGSJAQ-SXOMAYOGSA-N. The full InChI is InChI=1S/C31H41N5O2/c1-3-25(37)8-6-5-7-9-27(35-30(38)26-19-31(26)13-16-36(4-2)17-14-31)29-33-21-28(34-29)23-11-10-22-12-15-32-20-24(22)18-23/h10-12,15,18,20-21,26-27H,3-9,13-14,16-17,19H2,1-2H3,(H,33,34)(H,35,38)/t26-,27+/m1/s1.
What are the key properties of (2S)-6-ethyl-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-ethyl-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 515.70 g/mol, XLogP of 5.83, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-ethyl-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).