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

C34H45N5O3 — CID 162506896

IUPAC(2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-methoxyquinolin-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(C4CC4)nc3cc2OC)[nH]1
InChIInChI=1S/C34H45N5O3/c1-4-24(40)8-6-5-7-9-28(38-33(41)26-20-34(26)14-16-39(2)17-15-34)32-35-21-30(37-32)25-18-23-12-13-27(22-10-11-22)36-29(23)19-31(25)42-3/h12-13,18-19,21-22,26,28H,4-11,14-17,20H2,1-3H3,(H,35,37)(H,38,41)/t26-,28+/m1/s1
InChIKeyXRDOFKVGBAKJRK-IAPPQJPRSA-N
MW571.77 g/mol
LogP6.33
Rot. Bonds13

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

(2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506896) has the molecular formula C34H45N5O3 and a molecular weight of 571.77 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-methoxyquinolin-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-(2-cyclopropyl-7-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162506896
Molecular FormulaC34H45N5O3
Molecular Weight571.77 g/mol
Exact Mass571.35
IUPAC Name(2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-methoxyquinolin-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(C4CC4)nc3cc2OC)[nH]1
InChIInChI=1S/C34H45N5O3/c1-4-24(40)8-6-5-7-9-28(38-33(41)26-20-34(26)14-16-39(2)17-15-34)32-35-21-30(37-32)25-18-23-12-13-27(22-10-11-22)36-29(23)19-31(25)42-3/h12-13,18-19,21-22,26,28H,4-11,14-17,20H2,1-3H3,(H,35,37)(H,38,41)/t26-,28+/m1/s1
InChIKeyXRDOFKVGBAKJRK-IAPPQJPRSA-N
XLogP6.33
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.77
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-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)-N-[(1S)-1-[5-(2-cyclopropyl-7-methoxyquinolin-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-(2-cyclopropyl-7-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (CID 162506896) is (2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-methoxyquinolin-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-(2-cyclopropyl-7-methoxyquinolin-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-(2-cyclopropyl-7-methoxyquinolin-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(C4CC4)nc3cc2OC)[nH]1.
What is the InChIKey of (2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is XRDOFKVGBAKJRK-IAPPQJPRSA-N. The full InChI is InChI=1S/C34H45N5O3/c1-4-24(40)8-6-5-7-9-28(38-33(41)26-20-34(26)14-16-39(2)17-15-34)32-35-21-30(37-32)25-18-23-12-13-27(22-10-11-22)36-29(23)19-31(25)42-3/h12-13,18-19,21-22,26,28H,4-11,14-17,20H2,1-3H3,(H,35,37)(H,38,41)/t26-,28+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 571.77 g/mol, XLogP of 6.33, 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-cyclopropyl-7-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).