3-(1H-imidazol-3-ium-3-yl)-N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]propanamide

C28H35N6O3+ — CID 91059368

IUPAC3-(1H-imidazol-3-ium-3-yl)-N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]propanamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)CC[n+]1cc[nH]c1)c1ncc(-c2cc(OC)c3ccccc3n2)[nH]1
InChIInChI=1S/C28H34N6O3/c1-3-20(35)9-5-4-6-12-23(32-27(36)13-15-34-16-14-29-19-34)28-30-18-25(33-28)24-17-26(37-2)21-10-7-8-11-22(21)31-24/h7-8,10-11,14,16-19,23H,3-6,9,12-13,15H2,1-2H3,(H2,30,31,32,33,36)/p+1/t23-/m0/s1
InChIKeyGOORUDMESIWWRU-QHCPKHFHSA-O
MW503.63 g/mol
LogP4.43
Rot. Bonds14

About 3-(1H-imidazol-3-ium-3-yl)-N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]propanamide

3-(1H-imidazol-3-ium-3-yl)-N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]propanamide (PubChem CID 91059368) has the molecular formula C28H35N6O3+ and a molecular weight of 503.63 g/mol. Its IUPAC name is 3-(1H-imidazol-3-ium-3-yl)-N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]propanamide.

Molecular Properties

Compound Name3-(1H-imidazol-3-ium-3-yl)-N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]propanamide
PubChem CID91059368
Molecular FormulaC28H35N6O3+
Molecular Weight503.63 g/mol
Exact Mass503.28
IUPAC Name3-(1H-imidazol-3-ium-3-yl)-N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]propanamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)CC[n+]1cc[nH]c1)c1ncc(-c2cc(OC)c3ccccc3n2)[nH]1
InChIInChI=1S/C28H34N6O3/c1-3-20(35)9-5-4-6-12-23(32-27(36)13-15-34-16-14-29-19-34)28-30-18-25(33-28)24-17-26(37-2)21-10-7-8-11-22(21)31-24/h7-8,10-11,14,16-19,23H,3-6,9,12-13,15H2,1-2H3,(H2,30,31,32,33,36)/p+1/t23-/m0/s1
InChIKeyGOORUDMESIWWRU-QHCPKHFHSA-O
XLogP4.43
TPSA116.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylamino)-N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]propanamide
CID 87331442
3-(7-methoxy-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]propanamide;2,2,2-trifluoroacetic acid
CID 171928591
1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-2-yl)nonyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171928522
N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]formamide
CID 166912612
1-methyl-N-[(1S)-7-oxo-1-(5-quinolin-3-yl-1H-imidazol-2-yl)nonyl]piperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 171923038
N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide
CID 11670175
methyl 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid
CID 171928720
2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide
CID 87331607
N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-5-methyl-5-azaspiro[2.3]hexane-2-carboxamide
CID 162506701
N-[(1S)-1-[5-(3-aminophenyl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 87332183
N-[1-[5-(1-benzothiophen-7-yl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 67268923
(2R)-N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 166729369

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-3-ium-3-yl)-N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]propanamide?
The IUPAC name of 3-(1H-imidazol-3-ium-3-yl)-N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]propanamide (CID 91059368) is 3-(1H-imidazol-3-ium-3-yl)-N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]propanamide.
What is the SMILES notation for 3-(1H-imidazol-3-ium-3-yl)-N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]propanamide?
The canonical SMILES for 3-(1H-imidazol-3-ium-3-yl)-N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]propanamide is CCC(=O)CCCCC[C@H](NC(=O)CC[n+]1cc[nH]c1)c1ncc(-c2cc(OC)c3ccccc3n2)[nH]1.
What is the InChIKey of 3-(1H-imidazol-3-ium-3-yl)-N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]propanamide?
The InChIKey is GOORUDMESIWWRU-QHCPKHFHSA-O. The full InChI is InChI=1S/C28H34N6O3/c1-3-20(35)9-5-4-6-12-23(32-27(36)13-15-34-16-14-29-19-34)28-30-18-25(33-28)24-17-26(37-2)21-10-7-8-11-22(21)31-24/h7-8,10-11,14,16-19,23H,3-6,9,12-13,15H2,1-2H3,(H2,30,31,32,33,36)/p+1/t23-/m0/s1.
What are the key properties of 3-(1H-imidazol-3-ium-3-yl)-N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]propanamide?
3-(1H-imidazol-3-ium-3-yl)-N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]propanamide has a molecular weight of 503.63 g/mol, XLogP of 4.43, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-3-ium-3-yl)-N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]propanamide is sourced from PubChem (CID 91059368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).