3-[[4-[(5-amino-2-adamantyl)carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylic acid

C34H32ClN3O4 — CID 142718777

IUPAC3-[[4-[(5-amino-2-adamantyl)carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylic acid
SMILESNC12CC3CC(C1)C(NC(=O)c1ccc(Cc4c(C(=O)O)n(-c5ccccc5)c5cc(Cl)ccc5c4=O)cc1)C(C3)C2
InChIInChI=1S/C34H32ClN3O4/c35-24-10-11-26-28(15-24)38(25-4-2-1-3-5-25)30(33(41)42)27(31(26)39)14-19-6-8-21(9-7-19)32(40)37-29-22-12-20-13-23(29)18-34(36,16-20)17-22/h1-11,15,20,22-23,29H,12-14,16-18,36H2,(H,37,40)(H,41,42)
InChIKeySTTRXMJDXSEXKT-UHFFFAOYSA-N
MW582.10 g/mol
LogP5.57
Rot. Bonds6

About 3-[[4-[(5-amino-2-adamantyl)carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylic acid

3-[[4-[(5-amino-2-adamantyl)carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylic acid (PubChem CID 142718777) has the molecular formula C34H32ClN3O4 and a molecular weight of 582.10 g/mol. Its IUPAC name is 3-[[4-[(5-amino-2-adamantyl)carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[(5-amino-2-adamantyl)carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylic acid
PubChem CID142718777
Molecular FormulaC34H32ClN3O4
Molecular Weight582.10 g/mol
Exact Mass581.21
IUPAC Name3-[[4-[(5-amino-2-adamantyl)carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylic acid
SMILESNC12CC3CC(C1)C(NC(=O)c1ccc(Cc4c(C(=O)O)n(-c5ccccc5)c5cc(Cl)ccc5c4=O)cc1)C(C3)C2
InChIInChI=1S/C34H32ClN3O4/c35-24-10-11-26-28(15-24)38(25-4-2-1-3-5-25)30(33(41)42)27(31(26)39)14-19-6-8-21(9-7-19)32(40)37-29-22-12-20-13-23(29)18-34(36,16-20)17-22/h1-11,15,20,22-23,29H,12-14,16-18,36H2,(H,37,40)(H,41,42)
InChIKeySTTRXMJDXSEXKT-UHFFFAOYSA-N
XLogP5.57
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.10
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[(5-amino-2-adamantyl)carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[4-[[(1R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 70816693
methane;methyl 3-[[4-[[(1S,3R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 157256657
methyl 3-[[4-[[(1S,3R)-5-acetamido-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 70816633
methyl 3-[[4-[[(1R,3S)-5-[(2-acetyloxy-2-methylpropanoyl)amino]-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 70816591
methyl 7-chloro-3-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846189
ethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846219
methyl 7-chloro-3-[[4-(2,3-dihydroxypropylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846242
methyl 7-chloro-4-oxo-1-phenyl-3-[(4-sulfamoylphenyl)methyl]quinoline-2-carboxylate
CID 59846273
4-[(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methyl]benzoic acid;methyl 7-chloro-3-[[4-[[4-(dimethylamino)-2-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 158937770
methyl 3-[(4-acetamidophenyl)methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846264
methyl 7-chloro-3-[[4-(1-hydroxypropan-2-ylsulfonyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846246
methyl 7-chloro-3-[[(4-methoxycarbonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 71208523

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(5-amino-2-adamantyl)carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylic acid?
The IUPAC name of 3-[[4-[(5-amino-2-adamantyl)carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylic acid (CID 142718777) is 3-[[4-[(5-amino-2-adamantyl)carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylic acid.
What is the SMILES notation for 3-[[4-[(5-amino-2-adamantyl)carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylic acid?
The canonical SMILES for 3-[[4-[(5-amino-2-adamantyl)carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylic acid is NC12CC3CC(C1)C(NC(=O)c1ccc(Cc4c(C(=O)O)n(-c5ccccc5)c5cc(Cl)ccc5c4=O)cc1)C(C3)C2.
What is the InChIKey of 3-[[4-[(5-amino-2-adamantyl)carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylic acid?
The InChIKey is STTRXMJDXSEXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClN3O4/c35-24-10-11-26-28(15-24)38(25-4-2-1-3-5-25)30(33(41)42)27(31(26)39)14-19-6-8-21(9-7-19)32(40)37-29-22-12-20-13-23(29)18-34(36,16-20)17-22/h1-11,15,20,22-23,29H,12-14,16-18,36H2,(H,37,40)(H,41,42).
What are the key properties of 3-[[4-[(5-amino-2-adamantyl)carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylic acid?
3-[[4-[(5-amino-2-adamantyl)carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylic acid has a molecular weight of 582.10 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(5-amino-2-adamantyl)carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylic acid is sourced from PubChem (CID 142718777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).