(2S)-6-[(4-methoxyphenyl)methyl]-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide

C38H47N5O4 — CID 146894788

IUPAC(2S)-6-[(4-methoxyphenyl)methyl]-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(Cc1ccc(OC)cc1)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIInChI=1S/C38H47N5O4/c1-4-28(44)11-6-5-7-13-33(35-39-24-34(40-35)30-22-27-10-8-9-12-32(27)42-37(30)47-3)41-36(45)31-23-38(31)18-20-43(21-19-38)25-26-14-16-29(46-2)17-15-26/h8-10,12,14-17,22,24,31,33H,4-7,11,13,18-21,23,25H2,1-3H3,(H,39,40)(H,41,45)/t31-,33+/m1/s1
InChIKeyTWKRUPMODSFFPO-VTIYRKAUSA-N
MW637.83 g/mol
LogP7.03
Rot. Bonds15

About (2S)-6-[(4-methoxyphenyl)methyl]-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-[(4-methoxyphenyl)methyl]-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 146894788) has the molecular formula C38H47N5O4 and a molecular weight of 637.83 g/mol. Its IUPAC name is (2S)-6-[(4-methoxyphenyl)methyl]-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-[(4-methoxyphenyl)methyl]-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID146894788
Molecular FormulaC38H47N5O4
Molecular Weight637.83 g/mol
Exact Mass637.36
IUPAC Name(2S)-6-[(4-methoxyphenyl)methyl]-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(Cc1ccc(OC)cc1)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIInChI=1S/C38H47N5O4/c1-4-28(44)11-6-5-7-13-33(35-39-24-34(40-35)30-22-27-10-8-9-12-32(27)42-37(30)47-3)41-36(45)31-23-38(31)18-20-43(21-19-38)25-26-14-16-29(46-2)17-15-26/h8-10,12,14-17,22,24,31,33H,4-7,11,13,18-21,23,25H2,1-3H3,(H,39,40)(H,41,45)/t31-,33+/m1/s1
InChIKeyTWKRUPMODSFFPO-VTIYRKAUSA-N
XLogP7.03
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.83
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-6-[(4-methoxyphenyl)methyl]-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-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-[(4-methoxyphenyl)methyl]-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-[(4-methoxyphenyl)methyl]-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 146894788) is (2S)-6-[(4-methoxyphenyl)methyl]-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-[(4-methoxyphenyl)methyl]-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-[(4-methoxyphenyl)methyl]-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(Cc1ccc(OC)cc1)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1.
What is the InChIKey of (2S)-6-[(4-methoxyphenyl)methyl]-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is TWKRUPMODSFFPO-VTIYRKAUSA-N. The full InChI is InChI=1S/C38H47N5O4/c1-4-28(44)11-6-5-7-13-33(35-39-24-34(40-35)30-22-27-10-8-9-12-32(27)42-37(30)47-3)41-36(45)31-23-38(31)18-20-43(21-19-38)25-26-14-16-29(46-2)17-15-26/h8-10,12,14-17,22,24,31,33H,4-7,11,13,18-21,23,25H2,1-3H3,(H,39,40)(H,41,45)/t31-,33+/m1/s1.
What are the key properties of (2S)-6-[(4-methoxyphenyl)methyl]-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-[(4-methoxyphenyl)methyl]-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 637.83 g/mol, XLogP of 7.03, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(4-methoxyphenyl)methyl]-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 146894788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).