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

C33H42F3N5O3 — CID 147125573

IUPAC(2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CCC(F)(F)F)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIInChI=1S/C33H42F3N5O3/c1-3-23(42)10-5-4-6-12-27(39-30(43)25-20-32(25)13-16-41(17-14-32)18-15-33(34,35)36)29-37-21-28(38-29)24-19-22-9-7-8-11-26(22)40-31(24)44-2/h7-9,11,19,21,25,27H,3-6,10,12-18,20H2,1-2H3,(H,37,38)(H,39,43)/t25-,27+/m1/s1
InChIKeyBPEYOXRKPSHIFR-VPUSJEBWSA-N
MW613.73 g/mol
LogP6.77
Rot. Bonds14

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

(2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 147125573) has the molecular formula C33H42F3N5O3 and a molecular weight of 613.73 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID147125573
Molecular FormulaC33H42F3N5O3
Molecular Weight613.73 g/mol
Exact Mass613.32
IUPAC Name(2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CCC(F)(F)F)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIInChI=1S/C33H42F3N5O3/c1-3-23(42)10-5-4-6-12-27(39-30(43)25-20-32(25)13-16-41(17-14-32)18-15-33(34,35)36)29-37-21-28(38-29)24-19-22-9-7-8-11-26(22)40-31(24)44-2/h7-9,11,19,21,25,27H,3-6,10,12-18,20H2,1-2H3,(H,37,38)(H,39,43)/t25-,27+/m1/s1
InChIKeyBPEYOXRKPSHIFR-VPUSJEBWSA-N
XLogP6.77
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.73
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.5]octane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 147125573) is (2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CCC(F)(F)F)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1.
What is the InChIKey of (2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is BPEYOXRKPSHIFR-VPUSJEBWSA-N. The full InChI is InChI=1S/C33H42F3N5O3/c1-3-23(42)10-5-4-6-12-27(39-30(43)25-20-32(25)13-16-41(17-14-32)18-15-33(34,35)36)29-37-21-28(38-29)24-19-22-9-7-8-11-26(22)40-31(24)44-2/h7-9,11,19,21,25,27H,3-6,10,12-18,20H2,1-2H3,(H,37,38)(H,39,43)/t25-,27+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 613.73 g/mol, XLogP of 6.77, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 147125573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).