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

C33H45N5O3 — CID 153032286

IUPAC(2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-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(-c2cc3ccccc3nc2OC)[nH]1
InChIInChI=1S/C33H45N5O3/c1-5-24(39)12-7-6-8-14-28(36-31(40)26-20-33(26)15-17-38(18-16-33)22(2)3)30-34-21-29(35-30)25-19-23-11-9-10-13-27(23)37-32(25)41-4/h9-11,13,19,21-22,26,28H,5-8,12,14-18,20H2,1-4H3,(H,34,35)(H,36,40)/t26-,28+/m1/s1
InChIKeyVEAQOZPEFGLUBX-IAPPQJPRSA-N
MW559.76 g/mol
LogP6.23
Rot. Bonds13

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

(2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 153032286) has the molecular formula C33H45N5O3 and a molecular weight of 559.76 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-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-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID153032286
Molecular FormulaC33H45N5O3
Molecular Weight559.76 g/mol
Exact Mass559.35
IUPAC Name(2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-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(-c2cc3ccccc3nc2OC)[nH]1
InChIInChI=1S/C33H45N5O3/c1-5-24(39)12-7-6-8-14-28(36-31(40)26-20-33(26)15-17-38(18-16-33)22(2)3)30-34-21-29(35-30)25-19-23-11-9-10-13-27(23)37-32(25)41-4/h9-11,13,19,21-22,26,28H,5-8,12,14-18,20H2,1-4H3,(H,34,35)(H,36,40)/t26-,28+/m1/s1
InChIKeyVEAQOZPEFGLUBX-IAPPQJPRSA-N
XLogP6.23
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.76
LogP ≤ 56.23
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-(2-methoxyquinolin-3-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-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide (CID 153032286) is (2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-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-(2-methoxyquinolin-3-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-(2-methoxyquinolin-3-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(-c2cc3ccccc3nc2OC)[nH]1.
What is the InChIKey of (2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is VEAQOZPEFGLUBX-IAPPQJPRSA-N. The full InChI is InChI=1S/C33H45N5O3/c1-5-24(39)12-7-6-8-14-28(36-31(40)26-20-33(26)15-17-38(18-16-33)22(2)3)30-34-21-29(35-30)25-19-23-11-9-10-13-27(23)37-32(25)41-4/h9-11,13,19,21-22,26,28H,5-8,12,14-18,20H2,1-4H3,(H,34,35)(H,36,40)/t26-,28+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 559.76 g/mol, XLogP of 6.23, 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-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 153032286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).