(7S)-7-(ethylamino)-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;hydrochloride

C25H30ClN5O2 — CID 146317545

IUPAC(7S)-7-(ethylamino)-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;hydrochloride
SMILESCCN[C@@H](CCCCCC(=O)c1ncco1)c1ncc(-c2ccc3nc(C)ccc3c2)[nH]1.Cl
InChIInChI=1S/C25H29N5O2.ClH/c1-3-26-21(7-5-4-6-8-23(31)25-27-13-14-32-25)24-28-16-22(30-24)19-11-12-20-18(15-19)10-9-17(2)29-20;/h9-16,21,26H,3-8H2,1-2H3,(H,28,30);1H/t21-;/m0./s1
InChIKeyBIZUDMJEBIZYOC-BOXHHOBZSA-N
MW468.00 g/mol
LogP5.83
Rot. Bonds11

About (7S)-7-(ethylamino)-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;hydrochloride

(7S)-7-(ethylamino)-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;hydrochloride (PubChem CID 146317545) has the molecular formula C25H30ClN5O2 and a molecular weight of 468.00 g/mol. Its IUPAC name is (7S)-7-(ethylamino)-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;hydrochloride.

Molecular Properties

Compound Name(7S)-7-(ethylamino)-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;hydrochloride
PubChem CID146317545
Molecular FormulaC25H30ClN5O2
Molecular Weight468.00 g/mol
Exact Mass467.21
IUPAC Name(7S)-7-(ethylamino)-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;hydrochloride
SMILESCCN[C@@H](CCCCCC(=O)c1ncco1)c1ncc(-c2ccc3nc(C)ccc3c2)[nH]1.Cl
InChIInChI=1S/C25H29N5O2.ClH/c1-3-26-21(7-5-4-6-8-23(31)25-27-13-14-32-25)24-28-16-22(30-24)19-11-12-20-18(15-19)10-9-17(2)29-20;/h9-16,21,26H,3-8H2,1-2H3,(H,28,30);1H/t21-;/m0./s1
InChIKeyBIZUDMJEBIZYOC-BOXHHOBZSA-N
XLogP5.83
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.00
LogP ≤ 55.83
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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Launch Full Analysis

Related Compounds

(7S)-7-[(1-methylpiperidin-4-yl)amino]-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
CID 157335012
tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-4-(2-methylquinolin-6-yl)imidazole-1-carboxylate
CID 146317103
N-[1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 166721873
N-[(1S)-1-[5-(2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 146317591
2-methyl-2-[[1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylic acid
CID 166729453
7-methoxy-1-methyl-6-[2-[1-(methylamino)-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1H-imidazol-5-yl]quinolin-2-one
CID 146317243
4-[(2R)-2-amino-2-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]ethyl]sulfanyl-1-(1,3-oxazol-2-yl)butan-1-one;tert-butyl N-[(1R)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-2-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]ethyl]carbamate;2-chloro-1-(2-methylquinolin-6-yl)ethanone;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(1,3-oxazol-2-yl)-1,3-dioxolan-2-yl]propylsulfanyl]propanoic acid
CID 165067659
7-amino-7-[5-(7-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
CID 146317156
N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(4-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide
CID 155924154
N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]azetidine-3-carboxamide
CID 146317048
N-[(1S)-7-oxo-1-(5-quinolin-6-yl-1H-imidazol-2-yl)nonyl]-1,3-thiazole-5-carboxamide
CID 159001267
N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 162059405

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(ethylamino)-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;hydrochloride?
The IUPAC name of (7S)-7-(ethylamino)-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;hydrochloride (CID 146317545) is (7S)-7-(ethylamino)-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;hydrochloride.
What is the SMILES notation for (7S)-7-(ethylamino)-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;hydrochloride?
The canonical SMILES for (7S)-7-(ethylamino)-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;hydrochloride is CCN[C@@H](CCCCCC(=O)c1ncco1)c1ncc(-c2ccc3nc(C)ccc3c2)[nH]1.Cl.
What is the InChIKey of (7S)-7-(ethylamino)-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;hydrochloride?
The InChIKey is BIZUDMJEBIZYOC-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H29N5O2.ClH/c1-3-26-21(7-5-4-6-8-23(31)25-27-13-14-32-25)24-28-16-22(30-24)19-11-12-20-18(15-19)10-9-17(2)29-20;/h9-16,21,26H,3-8H2,1-2H3,(H,28,30);1H/t21-;/m0./s1.
What are the key properties of (7S)-7-(ethylamino)-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;hydrochloride?
(7S)-7-(ethylamino)-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;hydrochloride has a molecular weight of 468.00 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(ethylamino)-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;hydrochloride is sourced from PubChem (CID 146317545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).