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

C20H18BrN3O2 — CID 126131260

IUPAC(4S)-2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESC#CCOc1ccc(Br)cc1[C@@H]1C(C#N)=C(N)N(C)C2=C1C(=O)CCC2
InChIInChI=1S/C20H18BrN3O2/c1-3-9-26-17-8-7-12(21)10-13(17)18-14(11-22)20(23)24(2)15-5-4-6-16(25)19(15)18/h1,7-8,10,18H,4-6,9,23H2,2H3/t18-/m1/s1
InChIKeyCNSOILIMXLZULD-GOSISDBHSA-N
MW412.29 g/mol
LogP3.19
Rot. Bonds3

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

(4S)-2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 126131260) has the molecular formula C20H18BrN3O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is (4S)-2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID126131260
Molecular FormulaC20H18BrN3O2
Molecular Weight412.29 g/mol
Exact Mass411.06
IUPAC Name(4S)-2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESC#CCOc1ccc(Br)cc1[C@@H]1C(C#N)=C(N)N(C)C2=C1C(=O)CCC2
InChIInChI=1S/C20H18BrN3O2/c1-3-9-26-17-8-7-12(21)10-13(17)18-14(11-22)20(23)24(2)15-5-4-6-16(25)19(15)18/h1,7-8,10,18H,4-6,9,23H2,2H3/t18-/m1/s1
InChIKeyCNSOILIMXLZULD-GOSISDBHSA-N
XLogP3.19
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(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-(5-bromo-2-phenylmethoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126144181
(4R)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126145850
(4R)-2-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126131283
(4R)-2-amino-4-(3-bromophenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126154278
(4S)-2-amino-4-[4-[(4-bromophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126141587
(4R)-2-amino-4-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126131191
(4R)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126130258
(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
(4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126154872
(4S)-2-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126133718
(4S)-2-amino-4-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126131715

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 126131260) is (4S)-2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is C#CCOc1ccc(Br)cc1[C@@H]1C(C#N)=C(N)N(C)C2=C1C(=O)CCC2.
What is the InChIKey of (4S)-2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is CNSOILIMXLZULD-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18BrN3O2/c1-3-9-26-17-8-7-12(21)10-13(17)18-14(11-22)20(23)24(2)15-5-4-6-16(25)19(15)18/h1,7-8,10,18H,4-6,9,23H2,2H3/t18-/m1/s1.
What are the key properties of (4S)-2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4S)-2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 412.29 g/mol, XLogP of 3.19, 3 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-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 126131260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).