2,4-bis[4-(4-butanimidoyl-2-methylquinolin-7-yl)phenyl]pentan-3-one

C45H46N4O — CID 174423397

IUPAC2,4-bis[4-(4-butanimidoyl-2-methylquinolin-7-yl)phenyl]pentan-3-one
SMILES[H]/N=C(\CCC)c1cc(C)nc2cc(-c3ccc(C(C)C(=O)C(C)c4ccc(-c5ccc6c(/C(CCC)=N/[H])cc(C)nc6c5)cc4)cc3)ccc12
InChIInChI=1S/C45H46N4O/c1-7-9-41(46)39-23-27(3)48-43-25-35(19-21-37(39)43)33-15-11-31(12-16-33)29(5)45(50)30(6)32-13-17-34(18-14-32)36-20-22-38-40(42(47)10-8-2)24-28(4)49-44(38)26-36/h11-26,29-30,46-47H,7-10H2,1-6H3/b46-41+,47-42+
InChIKeyOFHIDLQRSDOOMA-DKVNQICBSA-N
MW658.89 g/mol
LogP11.55
Rot. Bonds12

About 2,4-bis[4-(4-butanimidoyl-2-methylquinolin-7-yl)phenyl]pentan-3-one

2,4-bis[4-(4-butanimidoyl-2-methylquinolin-7-yl)phenyl]pentan-3-one (PubChem CID 174423397) has the molecular formula C45H46N4O and a molecular weight of 658.89 g/mol. Its IUPAC name is 2,4-bis[4-(4-butanimidoyl-2-methylquinolin-7-yl)phenyl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-(4-butanimidoyl-2-methylquinolin-7-yl)phenyl]pentan-3-one
PubChem CID174423397
Molecular FormulaC45H46N4O
Molecular Weight658.89 g/mol
Exact Mass658.37
IUPAC Name2,4-bis[4-(4-butanimidoyl-2-methylquinolin-7-yl)phenyl]pentan-3-one
SMILES[H]/N=C(\CCC)c1cc(C)nc2cc(-c3ccc(C(C)C(=O)C(C)c4ccc(-c5ccc6c(/C(CCC)=N/[H])cc(C)nc6c5)cc4)cc3)ccc12
InChIInChI=1S/C45H46N4O/c1-7-9-41(46)39-23-27(3)48-43-25-35(19-21-37(39)43)33-15-11-31(12-16-33)29(5)45(50)30(6)32-13-17-34(18-14-32)36-20-22-38-40(42(47)10-8-2)24-28(4)49-44(38)26-36/h11-26,29-30,46-47H,7-10H2,1-6H3/b46-41+,47-42+
InChIKeyOFHIDLQRSDOOMA-DKVNQICBSA-N
XLogP11.55
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.89
LogP ≤ 511.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-butanimidoyl-2-methylquinolin-7-yl)-3-methylbutanamide
CID 174552364
4-[2-(4-butanimidoyl-2-methylquinolin-7-yl)ethyl]benzoic acid
CID 174417436
4-butanimidoyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]quinolin-7-amine
CID 174537812
1-(2,6-dimethyl-3-pyridinyl)butan-1-imine
CID 142310807
2-(4-methylphenyl)hexan-3-one
CID 83047098
(2S)-2-(ethoxymethyl)-1-(7-iodo-2-methylquinolin-4-yl)butan-1-imine;hydrochloride
CID 174537830
N-[4-[(2R)-2-(methoxymethyl)butanimidoyl]-2-methylquinolin-7-yl]propanamide
CID 174537848
2,4-bis[6-butanimidoyl-4-(4-fluorophenyl)-2-methylquinolin-3-yl]-1,5-difluoropentan-3-one
CID 174526624
N-ethyl-2-methyl-6-propan-2-ylquinoline-4-carboxamide
CID 53016185
1-(2-methylquinolin-4-yl)heptan-1-one
CID 54325185
7-methoxy-2-methylquinoline-4-carboximidamide
CID 82573492
2,4-bis(6-butanimidoyl-2-methyl-4-phenylquinolin-3-yl)-1,5-difluoropentan-3-one
CID 174526611

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-(4-butanimidoyl-2-methylquinolin-7-yl)phenyl]pentan-3-one?
The IUPAC name of 2,4-bis[4-(4-butanimidoyl-2-methylquinolin-7-yl)phenyl]pentan-3-one (CID 174423397) is 2,4-bis[4-(4-butanimidoyl-2-methylquinolin-7-yl)phenyl]pentan-3-one.
What is the SMILES notation for 2,4-bis[4-(4-butanimidoyl-2-methylquinolin-7-yl)phenyl]pentan-3-one?
The canonical SMILES for 2,4-bis[4-(4-butanimidoyl-2-methylquinolin-7-yl)phenyl]pentan-3-one is [H]/N=C(\CCC)c1cc(C)nc2cc(-c3ccc(C(C)C(=O)C(C)c4ccc(-c5ccc6c(/C(CCC)=N/[H])cc(C)nc6c5)cc4)cc3)ccc12.
What is the InChIKey of 2,4-bis[4-(4-butanimidoyl-2-methylquinolin-7-yl)phenyl]pentan-3-one?
The InChIKey is OFHIDLQRSDOOMA-DKVNQICBSA-N. The full InChI is InChI=1S/C45H46N4O/c1-7-9-41(46)39-23-27(3)48-43-25-35(19-21-37(39)43)33-15-11-31(12-16-33)29(5)45(50)30(6)32-13-17-34(18-14-32)36-20-22-38-40(42(47)10-8-2)24-28(4)49-44(38)26-36/h11-26,29-30,46-47H,7-10H2,1-6H3/b46-41+,47-42+.
What are the key properties of 2,4-bis[4-(4-butanimidoyl-2-methylquinolin-7-yl)phenyl]pentan-3-one?
2,4-bis[4-(4-butanimidoyl-2-methylquinolin-7-yl)phenyl]pentan-3-one has a molecular weight of 658.89 g/mol, XLogP of 11.55, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(4-butanimidoyl-2-methylquinolin-7-yl)phenyl]pentan-3-one is sourced from PubChem (CID 174423397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).