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

C22H22BrN3O3 — CID 126131283

IUPAC(4R)-2-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESC#CCOc1c(Br)cc([C@@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)cc1OCC
InChIInChI=1S/C22H22BrN3O3/c1-4-9-29-21-15(23)10-13(11-18(21)28-5-2)19-14(12-24)22(25)26(3)16-7-6-8-17(27)20(16)19/h1,10-11,19H,5-9,25H2,2-3H3/t19-/m1/s1
InChIKeyCTWBZINHGPWAMF-LJQANCHMSA-N
MW456.34 g/mol
LogP3.59
Rot. Bonds5

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

(4R)-2-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 126131283) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is (4R)-2-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID126131283
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC Name(4R)-2-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESC#CCOc1c(Br)cc([C@@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)cc1OCC
InChIInChI=1S/C22H22BrN3O3/c1-4-9-29-21-15(23)10-13(11-18(21)28-5-2)19-14(12-24)22(25)26(3)16-7-6-8-17(27)20(16)19/h1,10-11,19H,5-9,25H2,2-3H3/t19-/m1/s1
InChIKeyCTWBZINHGPWAMF-LJQANCHMSA-N
XLogP3.59
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126145850
(4R)-2-amino-4-(3-ethoxy-5-iodo-4-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126147679
(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-[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-(5-bromo-2-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126131260
(4S)-2-amino-4-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126137388
(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-5-methoxy-4-prop-2-enoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126151931
(4R)-2-amino-4-(3-bromophenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126154278
(4R)-2-amino-4-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126145429
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126145944

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (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) is (4R)-2-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is C#CCOc1c(Br)cc([C@@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)cc1OCC.
What is the InChIKey of (4R)-2-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is CTWBZINHGPWAMF-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c1-4-9-29-21-15(23)10-13(11-18(21)28-5-2)19-14(12-24)22(25)26(3)16-7-6-8-17(27)20(16)19/h1,10-11,19H,5-9,25H2,2-3H3/t19-/m1/s1.
What are the key properties of (4R)-2-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4R)-2-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 456.34 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 126131283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).