ethyl 3-[[2-(2-bromophenyl)-3-phenylquinoline-6-carbonyl]amino]-4-(cyclohexylamino)benzoate

C37H34BrN3O3 — CID 68919603

IUPACethyl 3-[[2-(2-bromophenyl)-3-phenylquinoline-6-carbonyl]amino]-4-(cyclohexylamino)benzoate
SMILESCCOC(=O)c1ccc(NC2CCCCC2)c(NC(=O)c2ccc3nc(-c4ccccc4Br)c(-c4ccccc4)cc3c2)c1
InChIInChI=1S/C37H34BrN3O3/c1-2-44-37(43)26-18-20-33(39-28-13-7-4-8-14-28)34(23-26)41-36(42)25-17-19-32-27(21-25)22-30(24-11-5-3-6-12-24)35(40-32)29-15-9-10-16-31(29)38/h3,5-6,9-12,15-23,28,39H,2,4,7-8,13-14H2,1H3,(H,41,42)
InChIKeyMVHTZAPUTBPEAH-UHFFFAOYSA-N
MW648.60 g/mol
LogP9.50
Rot. Bonds8

About ethyl 3-[[2-(2-bromophenyl)-3-phenylquinoline-6-carbonyl]amino]-4-(cyclohexylamino)benzoate

ethyl 3-[[2-(2-bromophenyl)-3-phenylquinoline-6-carbonyl]amino]-4-(cyclohexylamino)benzoate (PubChem CID 68919603) has the molecular formula C37H34BrN3O3 and a molecular weight of 648.60 g/mol. Its IUPAC name is ethyl 3-[[2-(2-bromophenyl)-3-phenylquinoline-6-carbonyl]amino]-4-(cyclohexylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(2-bromophenyl)-3-phenylquinoline-6-carbonyl]amino]-4-(cyclohexylamino)benzoate
PubChem CID68919603
Molecular FormulaC37H34BrN3O3
Molecular Weight648.60 g/mol
Exact Mass647.18
IUPAC Nameethyl 3-[[2-(2-bromophenyl)-3-phenylquinoline-6-carbonyl]amino]-4-(cyclohexylamino)benzoate
SMILESCCOC(=O)c1ccc(NC2CCCCC2)c(NC(=O)c2ccc3nc(-c4ccccc4Br)c(-c4ccccc4)cc3c2)c1
InChIInChI=1S/C37H34BrN3O3/c1-2-44-37(43)26-18-20-33(39-28-13-7-4-8-14-28)34(23-26)41-36(42)25-17-19-32-27(21-25)22-30(24-11-5-3-6-12-24)35(40-32)29-15-9-10-16-31(29)38/h3,5-6,9-12,15-23,28,39H,2,4,7-8,13-14H2,1H3,(H,41,42)
InChIKeyMVHTZAPUTBPEAH-UHFFFAOYSA-N
XLogP9.50
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.60
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2-bromophenyl)-3-phenylquinoline-6-carbonyl]amino]-4-(cyclohexylamino)benzoate?
The IUPAC name of ethyl 3-[[2-(2-bromophenyl)-3-phenylquinoline-6-carbonyl]amino]-4-(cyclohexylamino)benzoate (CID 68919603) is ethyl 3-[[2-(2-bromophenyl)-3-phenylquinoline-6-carbonyl]amino]-4-(cyclohexylamino)benzoate.
What is the SMILES notation for ethyl 3-[[2-(2-bromophenyl)-3-phenylquinoline-6-carbonyl]amino]-4-(cyclohexylamino)benzoate?
The canonical SMILES for ethyl 3-[[2-(2-bromophenyl)-3-phenylquinoline-6-carbonyl]amino]-4-(cyclohexylamino)benzoate is CCOC(=O)c1ccc(NC2CCCCC2)c(NC(=O)c2ccc3nc(-c4ccccc4Br)c(-c4ccccc4)cc3c2)c1.
What is the InChIKey of ethyl 3-[[2-(2-bromophenyl)-3-phenylquinoline-6-carbonyl]amino]-4-(cyclohexylamino)benzoate?
The InChIKey is MVHTZAPUTBPEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34BrN3O3/c1-2-44-37(43)26-18-20-33(39-28-13-7-4-8-14-28)34(23-26)41-36(42)25-17-19-32-27(21-25)22-30(24-11-5-3-6-12-24)35(40-32)29-15-9-10-16-31(29)38/h3,5-6,9-12,15-23,28,39H,2,4,7-8,13-14H2,1H3,(H,41,42).
What are the key properties of ethyl 3-[[2-(2-bromophenyl)-3-phenylquinoline-6-carbonyl]amino]-4-(cyclohexylamino)benzoate?
ethyl 3-[[2-(2-bromophenyl)-3-phenylquinoline-6-carbonyl]amino]-4-(cyclohexylamino)benzoate has a molecular weight of 648.60 g/mol, XLogP of 9.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2-bromophenyl)-3-phenylquinoline-6-carbonyl]amino]-4-(cyclohexylamino)benzoate is sourced from PubChem (CID 68919603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).