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

C32H40F3N5O3 — CID 147105312

IUPAC(2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC(F)(F)F)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIInChI=1S/C32H40F3N5O3/c1-3-22(41)10-5-4-6-12-26(38-29(42)24-18-31(24)13-15-40(16-14-31)20-32(33,34)35)28-36-19-27(37-28)23-17-21-9-7-8-11-25(21)39-30(23)43-2/h7-9,11,17,19,24,26H,3-6,10,12-16,18,20H2,1-2H3,(H,36,37)(H,38,42)/t24-,26+/m1/s1
InChIKeyBLLDUBJDTNVBCR-RSXGOPAZSA-N
MW599.70 g/mol
LogP6.38
Rot. Bonds13

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

(2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 147105312) has the molecular formula C32H40F3N5O3 and a molecular weight of 599.70 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID147105312
Molecular FormulaC32H40F3N5O3
Molecular Weight599.70 g/mol
Exact Mass599.31
IUPAC Name(2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC(F)(F)F)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIInChI=1S/C32H40F3N5O3/c1-3-22(41)10-5-4-6-12-26(38-29(42)24-18-31(24)13-15-40(16-14-31)20-32(33,34)35)28-36-19-27(37-28)23-17-21-9-7-8-11-25(21)39-30(23)43-2/h7-9,11,17,19,24,26H,3-6,10,12-16,18,20H2,1-2H3,(H,36,37)(H,38,42)/t24-,26+/m1/s1
InChIKeyBLLDUBJDTNVBCR-RSXGOPAZSA-N
XLogP6.38
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.70
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 147105312) is (2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC(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-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is BLLDUBJDTNVBCR-RSXGOPAZSA-N. The full InChI is InChI=1S/C32H40F3N5O3/c1-3-22(41)10-5-4-6-12-26(38-29(42)24-18-31(24)13-15-40(16-14-31)20-32(33,34)35)28-36-19-27(37-28)23-17-21-9-7-8-11-25(21)39-30(23)43-2/h7-9,11,17,19,24,26H,3-6,10,12-16,18,20H2,1-2H3,(H,36,37)(H,38,42)/t24-,26+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 599.70 g/mol, XLogP of 6.38, 13 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-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 147105312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).