(2S)-6-ethyl-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide

C32H42N4O4 — CID 162506734

IUPAC(2S)-6-ethyl-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3cccnc3cc2OC)o1
InChIInChI=1S/C32H42N4O4/c1-4-23(37)11-7-6-8-12-26(35-30(38)25-20-32(25)13-16-36(5-2)17-14-32)31-34-21-29(40-31)24-18-22-10-9-15-33-27(22)19-28(24)39-3/h9-10,15,18-19,21,25-26H,4-8,11-14,16-17,20H2,1-3H3,(H,35,38)/t25-,26+/m1/s1
InChIKeyXRYBEZILSSFQFH-FTJBHMTQSA-N
MW546.71 g/mol
LogP6.11
Rot. Bonds13

About (2S)-6-ethyl-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-ethyl-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506734) has the molecular formula C32H42N4O4 and a molecular weight of 546.71 g/mol. Its IUPAC name is (2S)-6-ethyl-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-ethyl-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162506734
Molecular FormulaC32H42N4O4
Molecular Weight546.71 g/mol
Exact Mass546.32
IUPAC Name(2S)-6-ethyl-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3cccnc3cc2OC)o1
InChIInChI=1S/C32H42N4O4/c1-4-23(37)11-7-6-8-12-26(35-30(38)25-20-32(25)13-16-36(5-2)17-14-32)31-34-21-29(40-31)24-18-22-10-9-15-33-27(22)19-28(24)39-3/h9-10,15,18-19,21,25-26H,4-8,11-14,16-17,20H2,1-3H3,(H,35,38)/t25-,26+/m1/s1
InChIKeyXRYBEZILSSFQFH-FTJBHMTQSA-N
XLogP6.11
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-6-ethyl-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-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-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-ethyl-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 162506734) is (2S)-6-ethyl-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-ethyl-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-ethyl-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-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(-c2cc3cccnc3cc2OC)o1.
What is the InChIKey of (2S)-6-ethyl-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is XRYBEZILSSFQFH-FTJBHMTQSA-N. The full InChI is InChI=1S/C32H42N4O4/c1-4-23(37)11-7-6-8-12-26(35-30(38)25-20-32(25)13-16-36(5-2)17-14-32)31-34-21-29(40-31)24-18-22-10-9-15-33-27(22)19-28(24)39-3/h9-10,15,18-19,21,25-26H,4-8,11-14,16-17,20H2,1-3H3,(H,35,38)/t25-,26+/m1/s1.
What are the key properties of (2S)-6-ethyl-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-ethyl-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 546.71 g/mol, XLogP of 6.11, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-ethyl-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).