(4R)-2-amino-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C26H27N3O3 — CID 126148227

IUPAC(4R)-2-amino-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cc([C@@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C26H27N3O3/c1-16-7-9-17(10-8-16)15-32-22-12-11-18(13-23(22)31-3)24-19(14-27)26(28)29(2)20-5-4-6-21(30)25(20)24/h7-13,24H,4-6,15,28H2,1-3H3/t24-/m1/s1
InChIKeyKHPFYQVFXPLWKP-XMMPIXPASA-N
MW429.52 g/mol
LogP4.31
Rot. Bonds5

About (4R)-2-amino-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4R)-2-amino-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 126148227) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is (4R)-2-amino-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID126148227
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name(4R)-2-amino-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cc([C@@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C26H27N3O3/c1-16-7-9-17(10-8-16)15-32-22-12-11-18(13-23(22)31-3)24-19(14-27)26(28)29(2)20-5-4-6-21(30)25(20)24/h7-13,24H,4-6,15,28H2,1-3H3/t24-/m1/s1
InChIKeyKHPFYQVFXPLWKP-XMMPIXPASA-N
XLogP4.31
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126143180
(4R)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126135636
(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-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126144141
(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-[4-[(4-bromophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126141587
(4R)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126145850
9-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 2295319
2-[9-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetate
CID 6958996
(4S)-2-amino-4-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126129007
(4S)-2-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126133718

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 126148227) is (4R)-2-amino-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1cc([C@@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)ccc1OCc1ccc(C)cc1.
What is the InChIKey of (4R)-2-amino-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is KHPFYQVFXPLWKP-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27N3O3/c1-16-7-9-17(10-8-16)15-32-22-12-11-18(13-23(22)31-3)24-19(14-27)26(28)29(2)20-5-4-6-21(30)25(20)24/h7-13,24H,4-6,15,28H2,1-3H3/t24-/m1/s1.
What are the key properties of (4R)-2-amino-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4R)-2-amino-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 429.52 g/mol, XLogP of 4.31, 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-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 126148227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).