(4S)-2-amino-4-(4-methoxyphenyl)-1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C27H25N5O2 — CID 41003130

IUPAC(4S)-2-amino-4-(4-methoxyphenyl)-1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc([C@H]2C(C#N)=C(N)N(c3n[nH]c(C)c3-c3ccccc3)C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C27H25N5O2/c1-16-23(17-7-4-3-5-8-17)27(31-30-16)32-21-9-6-10-22(33)25(21)24(20(15-28)26(32)29)18-11-13-19(34-2)14-12-18/h3-5,7-8,11-14,24H,6,9-10,29H2,1-2H3,(H,30,31)/t24-/m0/s1
InChIKeyMPCYPMLVUSBSBT-DEOSSOPVSA-N
MW451.53 g/mol
LogP4.70
Rot. Bonds4

About (4S)-2-amino-4-(4-methoxyphenyl)-1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4S)-2-amino-4-(4-methoxyphenyl)-1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 41003130) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is (4S)-2-amino-4-(4-methoxyphenyl)-1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(4-methoxyphenyl)-1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID41003130
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name(4S)-2-amino-4-(4-methoxyphenyl)-1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc([C@H]2C(C#N)=C(N)N(c3n[nH]c(C)c3-c3ccccc3)C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C27H25N5O2/c1-16-23(17-7-4-3-5-8-17)27(31-30-16)32-21-9-6-10-22(33)25(21)24(20(15-28)26(32)29)18-11-13-19(34-2)14-12-18/h3-5,7-8,11-14,24H,6,9-10,29H2,1-2H3,(H,30,31)/t24-/m0/s1
InChIKeyMPCYPMLVUSBSBT-DEOSSOPVSA-N
XLogP4.70
TPSA108.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2845059
2-amino-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23903725
2-amino-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4006061
(4S)-2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7021204
2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3692379
(4S)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1035437
(4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1225645
4-amino-8-(4-methoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile
CID 5302768
(4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1238202
(4R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7027904
4-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)benzenesulfonamide
CID 4691345
(4S)-2-amino-4-(2,5-dimethoxyphenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1267541

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(4-methoxyphenyl)-1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(4-methoxyphenyl)-1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 41003130) is (4S)-2-amino-4-(4-methoxyphenyl)-1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(4-methoxyphenyl)-1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(4-methoxyphenyl)-1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1ccc([C@H]2C(C#N)=C(N)N(c3n[nH]c(C)c3-c3ccccc3)C3=C2C(=O)CCC3)cc1.
What is the InChIKey of (4S)-2-amino-4-(4-methoxyphenyl)-1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is MPCYPMLVUSBSBT-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-16-23(17-7-4-3-5-8-17)27(31-30-16)32-21-9-6-10-22(33)25(21)24(20(15-28)26(32)29)18-11-13-19(34-2)14-12-18/h3-5,7-8,11-14,24H,6,9-10,29H2,1-2H3,(H,30,31)/t24-/m0/s1.
What are the key properties of (4S)-2-amino-4-(4-methoxyphenyl)-1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4S)-2-amino-4-(4-methoxyphenyl)-1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 451.53 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(4-methoxyphenyl)-1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 41003130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).