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

C33H43N5O2 — CID 162506769

IUPAC(2S)-N-[(1S)-1-[5-(2-cyclopropylquinolin-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(-c2ccc3nc(C4CC4)ccc3c2)[nH]1
InChIInChI=1S/C33H43N5O2/c1-3-25(39)7-5-4-6-8-29(37-32(40)26-20-33(26)15-17-38(2)18-16-33)31-34-21-30(36-31)24-12-14-28-23(19-24)11-13-27(35-28)22-9-10-22/h11-14,19,21-22,26,29H,3-10,15-18,20H2,1-2H3,(H,34,36)(H,37,40)/t26-,29+/m1/s1
InChIKeyMGZXYPCLDJVRER-UHSQPCAPSA-N
MW541.74 g/mol
LogP6.32
Rot. Bonds12

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

(2S)-N-[(1S)-1-[5-(2-cyclopropylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506769) has the molecular formula C33H43N5O2 and a molecular weight of 541.74 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[5-(2-cyclopropylquinolin-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-cyclopropylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162506769
Molecular FormulaC33H43N5O2
Molecular Weight541.74 g/mol
Exact Mass541.34
IUPAC Name(2S)-N-[(1S)-1-[5-(2-cyclopropylquinolin-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(-c2ccc3nc(C4CC4)ccc3c2)[nH]1
InChIInChI=1S/C33H43N5O2/c1-3-25(39)7-5-4-6-8-29(37-32(40)26-20-33(26)15-17-38(2)18-16-33)31-34-21-30(36-31)24-12-14-28-23(19-24)11-13-27(35-28)22-9-10-22/h11-14,19,21-22,26,29H,3-10,15-18,20H2,1-2H3,(H,34,36)(H,37,40)/t26-,29+/m1/s1
InChIKeyMGZXYPCLDJVRER-UHSQPCAPSA-N
XLogP6.32
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.74
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-1-[5-(2-cyclopropylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[5-(2-cyclopropylquinolin-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-cyclopropylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (CID 162506769) is (2S)-N-[(1S)-1-[5-(2-cyclopropylquinolin-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-cyclopropylquinolin-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-cyclopropylquinolin-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(-c2ccc3nc(C4CC4)ccc3c2)[nH]1.
What is the InChIKey of (2S)-N-[(1S)-1-[5-(2-cyclopropylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is MGZXYPCLDJVRER-UHSQPCAPSA-N. The full InChI is InChI=1S/C33H43N5O2/c1-3-25(39)7-5-4-6-8-29(37-32(40)26-20-33(26)15-17-38(2)18-16-33)31-34-21-30(36-31)24-12-14-28-23(19-24)11-13-27(35-28)22-9-10-22/h11-14,19,21-22,26,29H,3-10,15-18,20H2,1-2H3,(H,34,36)(H,37,40)/t26-,29+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-[5-(2-cyclopropylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[(1S)-1-[5-(2-cyclopropylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 541.74 g/mol, XLogP of 6.32, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[5-(2-cyclopropylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).