tert-butyl 5-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate

C26H27BrCl2N2O3 — CID 142451541

IUPACtert-butyl 5-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate
SMILESCc1c(Cl)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)OC(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C26H27BrCl2N2O3/c1-15-23(19-13-17(27)10-11-21(19)31-24(15)29)25(33)30-14-16(18-7-5-6-8-20(18)28)9-12-22(32)34-26(2,3)4/h5-8,10-11,13,16H,9,12,14H2,1-4H3,(H,30,33)
InChIKeyJJFITTQTWJNQBX-UHFFFAOYSA-N
MW566.32 g/mol
LogP7.25
Rot. Bonds7

About tert-butyl 5-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate

tert-butyl 5-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate (PubChem CID 142451541) has the molecular formula C26H27BrCl2N2O3 and a molecular weight of 566.32 g/mol. Its IUPAC name is tert-butyl 5-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate
PubChem CID142451541
Molecular FormulaC26H27BrCl2N2O3
Molecular Weight566.32 g/mol
Exact Mass564.06
IUPAC Nametert-butyl 5-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate
SMILESCc1c(Cl)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)OC(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C26H27BrCl2N2O3/c1-15-23(19-13-17(27)10-11-21(19)31-24(15)29)25(33)30-14-16(18-7-5-6-8-20(18)28)9-12-22(32)34-26(2,3)4/h5-8,10-11,13,16H,9,12,14H2,1-4H3,(H,30,33)
InChIKeyJJFITTQTWJNQBX-UHFFFAOYSA-N
XLogP7.25
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.32
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate?
The IUPAC name of tert-butyl 5-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate (CID 142451541) is tert-butyl 5-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate.
What is the SMILES notation for tert-butyl 5-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate?
The canonical SMILES for tert-butyl 5-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate is Cc1c(Cl)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)OC(C)(C)C)c1ccccc1Cl.
What is the InChIKey of tert-butyl 5-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate?
The InChIKey is JJFITTQTWJNQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrCl2N2O3/c1-15-23(19-13-17(27)10-11-21(19)31-24(15)29)25(33)30-14-16(18-7-5-6-8-20(18)28)9-12-22(32)34-26(2,3)4/h5-8,10-11,13,16H,9,12,14H2,1-4H3,(H,30,33).
What are the key properties of tert-butyl 5-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate?
tert-butyl 5-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate has a molecular weight of 566.32 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate is sourced from PubChem (CID 142451541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).