methane;methyl 3-[[4-[[(1S,3R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate

C36H38ClN3O4 — CID 157256657

IUPACmethane;methyl 3-[[4-[[(1S,3R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
SMILESC.COC(=O)c1c(Cc2ccc(C(=O)NC3[C@@H]4CC5C[C@H]3CC(N)(C5)C4)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C35H34ClN3O4.CH4/c1-43-34(42)31-28(32(40)27-12-11-25(36)16-29(27)39(31)26-5-3-2-4-6-26)15-20-7-9-22(10-8-20)33(41)38-30-23-13-21-14-24(30)19-35(37,17-21)18-23;/h2-12,16,21,23-24,30H,13-15,17-19,37H2,1H3,(H,38,41);1H4/t21?,23-,24+,30?,35?;
InChIKeyAWYXDAYEZDYBKN-GYTSFGBNSA-N
MW612.17 g/mol
LogP6.29
Rot. Bonds6

About methane;methyl 3-[[4-[[(1S,3R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate

methane;methyl 3-[[4-[[(1S,3R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 157256657) has the molecular formula C36H38ClN3O4 and a molecular weight of 612.17 g/mol. Its IUPAC name is methane;methyl 3-[[4-[[(1S,3R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethane;methyl 3-[[4-[[(1S,3R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID157256657
Molecular FormulaC36H38ClN3O4
Molecular Weight612.17 g/mol
Exact Mass611.26
IUPAC Namemethane;methyl 3-[[4-[[(1S,3R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
SMILESC.COC(=O)c1c(Cc2ccc(C(=O)NC3[C@@H]4CC5C[C@H]3CC(N)(C5)C4)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C35H34ClN3O4.CH4/c1-43-34(42)31-28(32(40)27-12-11-25(36)16-29(27)39(31)26-5-3-2-4-6-26)15-20-7-9-22(10-8-20)33(41)38-30-23-13-21-14-24(30)19-35(37,17-21)18-23;/h2-12,16,21,23-24,30H,13-15,17-19,37H2,1H3,(H,38,41);1H4/t21?,23-,24+,30?,35?;
InChIKeyAWYXDAYEZDYBKN-GYTSFGBNSA-N
XLogP6.29
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.17
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
3-[[4-[(5-amino-2-adamantyl)carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylic acid
CID 142718777
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
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
methyl 3-[(4-acetamidophenyl)methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846264
ethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846219
methyl 7-chloro-3-[[4-(1-hydroxypropan-2-ylsulfonyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846246
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 7-chloro-3-[[(4-methoxycarbonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 71208523

Frequently Asked Questions

What is the IUPAC name of methane;methyl 3-[[4-[[(1S,3R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methane;methyl 3-[[4-[[(1S,3R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate (CID 157256657) is methane;methyl 3-[[4-[[(1S,3R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methane;methyl 3-[[4-[[(1S,3R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methane;methyl 3-[[4-[[(1S,3R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate is C.COC(=O)c1c(Cc2ccc(C(=O)NC3[C@@H]4CC5C[C@H]3CC(N)(C5)C4)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of methane;methyl 3-[[4-[[(1S,3R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is AWYXDAYEZDYBKN-GYTSFGBNSA-N. The full InChI is InChI=1S/C35H34ClN3O4.CH4/c1-43-34(42)31-28(32(40)27-12-11-25(36)16-29(27)39(31)26-5-3-2-4-6-26)15-20-7-9-22(10-8-20)33(41)38-30-23-13-21-14-24(30)19-35(37,17-21)18-23;/h2-12,16,21,23-24,30H,13-15,17-19,37H2,1H3,(H,38,41);1H4/t21?,23-,24+,30?,35?;.
What are the key properties of methane;methyl 3-[[4-[[(1S,3R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
methane;methyl 3-[[4-[[(1S,3R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 612.17 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 3-[[4-[[(1S,3R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 157256657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).