(4S)-2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C24H22BrN3O2 — CID 126144181

IUPAC(4S)-2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCN1C(N)=C(C#N)[C@@H](c2cc(Br)ccc2OCc2ccccc2)C2=C1CCCC2=O
InChIInChI=1S/C24H22BrN3O2/c1-28-19-8-5-9-20(29)23(19)22(18(13-26)24(28)27)17-12-16(25)10-11-21(17)30-14-15-6-3-2-4-7-15/h2-4,6-7,10-12,22H,5,8-9,14,27H2,1H3/t22-/m1/s1
InChIKeyZJAYHTFPHUZCSZ-JOCHJYFZSA-N
MW464.36 g/mol
LogP4.76
Rot. Bonds4

About (4S)-2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4S)-2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 126144181) has the molecular formula C24H22BrN3O2 and a molecular weight of 464.36 g/mol. Its IUPAC name is (4S)-2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID126144181
Molecular FormulaC24H22BrN3O2
Molecular Weight464.36 g/mol
Exact Mass463.09
IUPAC Name(4S)-2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCN1C(N)=C(C#N)[C@@H](c2cc(Br)ccc2OCc2ccccc2)C2=C1CCCC2=O
InChIInChI=1S/C24H22BrN3O2/c1-28-19-8-5-9-20(29)23(19)22(18(13-26)24(28)27)17-12-16(25)10-11-21(17)30-14-15-6-3-2-4-7-15/h2-4,6-7,10-12,22H,5,8-9,14,27H2,1H3/t22-/m1/s1
InChIKeyZJAYHTFPHUZCSZ-JOCHJYFZSA-N
XLogP4.76
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126131260
(4S)-2-amino-4-[4-[(4-bromophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126141587
(4S)-2-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126146085
(4R)-2-amino-4-(5-chloro-2-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126145364
(4S)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126135644
(4R)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126135636
(4R)-2-amino-4-(3-bromophenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126154278
(4R)-2-amino-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126148227
(4S)-2-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126140578
(4S)-2-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126133718
(4R)-2-amino-4-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126144141
(4S)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126143180

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 126144181) is (4S)-2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CN1C(N)=C(C#N)[C@@H](c2cc(Br)ccc2OCc2ccccc2)C2=C1CCCC2=O.
What is the InChIKey of (4S)-2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is ZJAYHTFPHUZCSZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H22BrN3O2/c1-28-19-8-5-9-20(29)23(19)22(18(13-26)24(28)27)17-12-16(25)10-11-21(17)30-14-15-6-3-2-4-7-15/h2-4,6-7,10-12,22H,5,8-9,14,27H2,1H3/t22-/m1/s1.
What are the key properties of (4S)-2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4S)-2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 464.36 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 126144181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).