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

C35H34ClN3O4 — CID 70816693

IUPACmethyl 3-[[4-[[(1R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(Cc2ccc(C(=O)NC3C4CC5C[C@@H]3CC(N)(C5)C4)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C35H34ClN3O4/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)/t21?,23-,24?,30?,35?/m1/s1
InChIKeyKUCCUDMEVXSTKT-JXNPMCQBSA-N
MW596.13 g/mol
LogP5.66
Rot. Bonds6

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

methyl 3-[[4-[[(1R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 70816693) has the molecular formula C35H34ClN3O4 and a molecular weight of 596.13 g/mol. Its IUPAC name is methyl 3-[[4-[[(1R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-[[(1R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID70816693
Molecular FormulaC35H34ClN3O4
Molecular Weight596.13 g/mol
Exact Mass595.22
IUPAC Namemethyl 3-[[4-[[(1R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(Cc2ccc(C(=O)NC3C4CC5C[C@@H]3CC(N)(C5)C4)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C35H34ClN3O4/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)/t21?,23-,24?,30?,35?/m1/s1
InChIKeyKUCCUDMEVXSTKT-JXNPMCQBSA-N
XLogP5.66
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.13
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[(1R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 3-[[4-[[(1R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate (CID 70816693) is methyl 3-[[4-[[(1R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-[[(1R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 3-[[4-[[(1R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate is COC(=O)c1c(Cc2ccc(C(=O)NC3C4CC5C[C@@H]3CC(N)(C5)C4)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of methyl 3-[[4-[[(1R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is KUCCUDMEVXSTKT-JXNPMCQBSA-N. The full InChI is InChI=1S/C35H34ClN3O4/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)/t21?,23-,24?,30?,35?/m1/s1.
What are the key properties of methyl 3-[[4-[[(1R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 3-[[4-[[(1R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 596.13 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[[(1R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 70816693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).