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

C34H47N5O3 — CID 162506744

IUPAC(2S)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C(C)C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1
InChIInChI=1S/C34H47N5O3/c1-6-25(40)10-8-7-9-11-28(38-33(41)27-20-34(27)14-16-39(17-15-34)22(2)3)32-35-21-30(37-32)26-18-24-13-12-23(4)36-29(24)19-31(26)42-5/h12-13,18-19,21-22,27-28H,6-11,14-17,20H2,1-5H3,(H,35,37)(H,38,41)/t27-,28+/m1/s1
InChIKeyRUBVTFQFJUWMIM-IZLXSDGUSA-N
MW573.78 g/mol
LogP6.54
Rot. Bonds13

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

(2S)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506744) has the molecular formula C34H47N5O3 and a molecular weight of 573.78 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162506744
Molecular FormulaC34H47N5O3
Molecular Weight573.78 g/mol
Exact Mass573.37
IUPAC Name(2S)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C(C)C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1
InChIInChI=1S/C34H47N5O3/c1-6-25(40)10-8-7-9-11-28(38-33(41)27-20-34(27)14-16-39(17-15-34)22(2)3)32-35-21-30(37-32)26-18-24-13-12-23(4)36-29(24)19-31(26)42-5/h12-13,18-19,21-22,27-28H,6-11,14-17,20H2,1-5H3,(H,35,37)(H,38,41)/t27-,28+/m1/s1
InChIKeyRUBVTFQFJUWMIM-IZLXSDGUSA-N
XLogP6.54
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.78
LogP ≤ 56.54
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-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide (CID 162506744) is (2S)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C(C)C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1.
What is the InChIKey of (2S)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is RUBVTFQFJUWMIM-IZLXSDGUSA-N. The full InChI is InChI=1S/C34H47N5O3/c1-6-25(40)10-8-7-9-11-28(38-33(41)27-20-34(27)14-16-39(17-15-34)22(2)3)32-35-21-30(37-32)26-18-24-13-12-23(4)36-29(24)19-31(26)42-5/h12-13,18-19,21-22,27-28H,6-11,14-17,20H2,1-5H3,(H,35,37)(H,38,41)/t27-,28+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 573.78 g/mol, XLogP of 6.54, 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-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).