6-[(4-chloro-N-cyclopropylanilino)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one

C33H30Cl2N4O — CID 54078383

IUPAC6-[(4-chloro-N-cyclopropylanilino)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one
SMILESCn1cncc1C(c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2CC1CC1)N(c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C33H30Cl2N4O/c1-37-20-36-18-31(37)33(39(27-12-13-27)26-10-8-24(34)9-11-26)23-7-14-30-29(16-23)28(22-3-2-4-25(35)15-22)17-32(40)38(30)19-21-5-6-21/h2-4,7-11,14-18,20-21,27,33H,5-6,12-13,19H2,1H3
InChIKeyMLINDVWOZKJMQG-UHFFFAOYSA-N
MW569.54 g/mol
LogP7.88
Rot. Bonds8

About 6-[(4-chloro-N-cyclopropylanilino)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one

6-[(4-chloro-N-cyclopropylanilino)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one (PubChem CID 54078383) has the molecular formula C33H30Cl2N4O and a molecular weight of 569.54 g/mol. Its IUPAC name is 6-[(4-chloro-N-cyclopropylanilino)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one.

Molecular Properties

Compound Name6-[(4-chloro-N-cyclopropylanilino)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one
PubChem CID54078383
Molecular FormulaC33H30Cl2N4O
Molecular Weight569.54 g/mol
Exact Mass568.18
IUPAC Name6-[(4-chloro-N-cyclopropylanilino)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one
SMILESCn1cncc1C(c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2CC1CC1)N(c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C33H30Cl2N4O/c1-37-20-36-18-31(37)33(39(27-12-13-27)26-10-8-24(34)9-11-26)23-7-14-30-29(16-23)28(22-3-2-4-25(35)15-22)17-32(40)38(30)19-21-5-6-21/h2-4,7-11,14-18,20-21,27,33H,5-6,12-13,19H2,1H3
InChIKeyMLINDVWOZKJMQG-UHFFFAOYSA-N
XLogP7.88
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.54
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-N-cyclopropylanilino)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one?
The IUPAC name of 6-[(4-chloro-N-cyclopropylanilino)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one (CID 54078383) is 6-[(4-chloro-N-cyclopropylanilino)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one.
What is the SMILES notation for 6-[(4-chloro-N-cyclopropylanilino)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one?
The canonical SMILES for 6-[(4-chloro-N-cyclopropylanilino)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one is Cn1cncc1C(c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2CC1CC1)N(c1ccc(Cl)cc1)C1CC1.
What is the InChIKey of 6-[(4-chloro-N-cyclopropylanilino)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one?
The InChIKey is MLINDVWOZKJMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2N4O/c1-37-20-36-18-31(37)33(39(27-12-13-27)26-10-8-24(34)9-11-26)23-7-14-30-29(16-23)28(22-3-2-4-25(35)15-22)17-32(40)38(30)19-21-5-6-21/h2-4,7-11,14-18,20-21,27,33H,5-6,12-13,19H2,1H3.
What are the key properties of 6-[(4-chloro-N-cyclopropylanilino)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one?
6-[(4-chloro-N-cyclopropylanilino)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one has a molecular weight of 569.54 g/mol, XLogP of 7.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-N-cyclopropylanilino)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one is sourced from PubChem (CID 54078383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).