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

C31H40FN5O2 — CID 162506653

IUPAC(2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2F)[nH]1
InChIInChI=1S/C31H40FN5O2/c1-4-22(38)8-6-5-7-9-26(36-30(39)24-18-31(24)12-14-37(3)15-13-31)29-33-19-28(35-29)23-16-21-11-10-20(2)34-27(21)17-25(23)32/h10-11,16-17,19,24,26H,4-9,12-15,18H2,1-3H3,(H,33,35)(H,36,39)/t24-,26+/m1/s1
InChIKeyANZQYGJNTXEGBA-RSXGOPAZSA-N
MW533.69 g/mol
LogP5.89
Rot. Bonds11

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

(2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506653) has the molecular formula C31H40FN5O2 and a molecular weight of 533.69 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162506653
Molecular FormulaC31H40FN5O2
Molecular Weight533.69 g/mol
Exact Mass533.32
IUPAC Name(2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2F)[nH]1
InChIInChI=1S/C31H40FN5O2/c1-4-22(38)8-6-5-7-9-26(36-30(39)24-18-31(24)12-14-37(3)15-13-31)29-33-19-28(35-29)23-16-21-11-10-20(2)34-27(21)17-25(23)32/h10-11,16-17,19,24,26H,4-9,12-15,18H2,1-3H3,(H,33,35)(H,36,39)/t24-,26+/m1/s1
InChIKeyANZQYGJNTXEGBA-RSXGOPAZSA-N
XLogP5.89
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.69
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-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-(7-fluoro-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (CID 162506653) is (2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2F)[nH]1.
What is the InChIKey of (2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is ANZQYGJNTXEGBA-RSXGOPAZSA-N. The full InChI is InChI=1S/C31H40FN5O2/c1-4-22(38)8-6-5-7-9-26(36-30(39)24-18-31(24)12-14-37(3)15-13-31)29-33-19-28(35-29)23-16-21-11-10-20(2)34-27(21)17-25(23)32/h10-11,16-17,19,24,26H,4-9,12-15,18H2,1-3H3,(H,33,35)(H,36,39)/t24-,26+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 533.69 g/mol, XLogP of 5.89, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).