(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-pyrrolidin-1-ylquinolin-6-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide

C34H46N6O2 — CID 162506654

IUPAC(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-pyrrolidin-1-ylquinolin-6-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(N4CCCC4)ccc3c2)[nH]1
InChIInChI=1S/C34H46N6O2/c1-3-26(41)9-5-4-6-10-29(38-33(42)27-22-34(27)15-19-39(2)20-16-34)32-35-23-30(37-32)25-11-13-28-24(21-25)12-14-31(36-28)40-17-7-8-18-40/h11-14,21,23,27,29H,3-10,15-20,22H2,1-2H3,(H,35,37)(H,38,42)/t27-,29+/m1/s1
InChIKeyBPGNCVTVTQPXKS-PXJZQJOASA-N
MW570.78 g/mol
LogP6.04
Rot. Bonds12

About (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-pyrrolidin-1-ylquinolin-6-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-pyrrolidin-1-ylquinolin-6-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506654) has the molecular formula C34H46N6O2 and a molecular weight of 570.78 g/mol. Its IUPAC name is (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-pyrrolidin-1-ylquinolin-6-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-pyrrolidin-1-ylquinolin-6-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162506654
Molecular FormulaC34H46N6O2
Molecular Weight570.78 g/mol
Exact Mass570.37
IUPAC Name(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-pyrrolidin-1-ylquinolin-6-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(N4CCCC4)ccc3c2)[nH]1
InChIInChI=1S/C34H46N6O2/c1-3-26(41)9-5-4-6-10-29(38-33(42)27-22-34(27)15-19-39(2)20-16-34)32-35-23-30(37-32)25-11-13-28-24(21-25)12-14-31(36-28)40-17-7-8-18-40/h11-14,21,23,27,29H,3-10,15-20,22H2,1-2H3,(H,35,37)(H,38,42)/t27-,29+/m1/s1
InChIKeyBPGNCVTVTQPXKS-PXJZQJOASA-N
XLogP6.04
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-pyrrolidin-1-ylquinolin-6-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-pyrrolidin-1-ylquinolin-6-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-pyrrolidin-1-ylquinolin-6-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 162506654) is (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-pyrrolidin-1-ylquinolin-6-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-pyrrolidin-1-ylquinolin-6-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-pyrrolidin-1-ylquinolin-6-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(N4CCCC4)ccc3c2)[nH]1.
What is the InChIKey of (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-pyrrolidin-1-ylquinolin-6-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is BPGNCVTVTQPXKS-PXJZQJOASA-N. The full InChI is InChI=1S/C34H46N6O2/c1-3-26(41)9-5-4-6-10-29(38-33(42)27-22-34(27)15-19-39(2)20-16-34)32-35-23-30(37-32)25-11-13-28-24(21-25)12-14-31(36-28)40-17-7-8-18-40/h11-14,21,23,27,29H,3-10,15-20,22H2,1-2H3,(H,35,37)(H,38,42)/t27-,29+/m1/s1.
What are the key properties of (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-pyrrolidin-1-ylquinolin-6-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-pyrrolidin-1-ylquinolin-6-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 570.78 g/mol, XLogP of 6.04, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-pyrrolidin-1-ylquinolin-6-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).