2-[3-[(2R)-1-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(1-methylpyrazol-3-yl)methyl]amino]propan-2-yl]phenyl]acetic acid

C25H28N6O2 — CID 176990768

IUPAC2-[3-[(2R)-1-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(1-methylpyrazol-3-yl)methyl]amino]propan-2-yl]phenyl]acetic acid
SMILESC[C@@H](CN[C@H](c1ccn(C)n1)[C@H]1CNc2cccc(C#N)c2N1)c1cccc(CC(=O)O)c1
InChIInChI=1S/C25H28N6O2/c1-16(18-6-3-5-17(11-18)12-23(32)33)14-28-25(21-9-10-31(2)30-21)22-15-27-20-8-4-7-19(13-26)24(20)29-22/h3-11,16,22,25,27-29H,12,14-15H2,1-2H3,(H,32,33)/t16-,22+,25+/m0/s1
InChIKeyCQJLBQBXCYTRRN-ZYBREQRGSA-N
MW444.54 g/mol
LogP3.26
Rot. Bonds8

About 2-[3-[(2R)-1-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(1-methylpyrazol-3-yl)methyl]amino]propan-2-yl]phenyl]acetic acid

2-[3-[(2R)-1-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(1-methylpyrazol-3-yl)methyl]amino]propan-2-yl]phenyl]acetic acid (PubChem CID 176990768) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[3-[(2R)-1-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(1-methylpyrazol-3-yl)methyl]amino]propan-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2R)-1-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(1-methylpyrazol-3-yl)methyl]amino]propan-2-yl]phenyl]acetic acid
PubChem CID176990768
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name2-[3-[(2R)-1-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(1-methylpyrazol-3-yl)methyl]amino]propan-2-yl]phenyl]acetic acid
SMILESC[C@@H](CN[C@H](c1ccn(C)n1)[C@H]1CNc2cccc(C#N)c2N1)c1cccc(CC(=O)O)c1
InChIInChI=1S/C25H28N6O2/c1-16(18-6-3-5-17(11-18)12-23(32)33)14-28-25(21-9-10-31(2)30-21)22-15-27-20-8-4-7-19(13-26)24(20)29-22/h3-11,16,22,25,27-29H,12,14-15H2,1-2H3,(H,32,33)/t16-,22+,25+/m0/s1
InChIKeyCQJLBQBXCYTRRN-ZYBREQRGSA-N
XLogP3.26
TPSA115.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(2R)-1-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(1-methylpyrazol-3-yl)methyl]amino]propan-2-yl]phenyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[1-[[(R)-[(2R)-8-cyano-3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-2-yl]-phenylmethyl]amino]propan-2-yl]phenyl]acetic acid
CID 176991472
1-[3-[1-[[(1R)-1-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]ethyl]amino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 176991481
(3R)-3-[(R)-[2-(4-cyanophenyl)ethylamino]-(1-methylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-5-carbonitrile
CID 177174650
2-[3-[2-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(3-fluorophenyl)methyl]amino]ethyl]phenyl]-2-methylpropanoic acid
CID 176991354
2-[3-[1-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-ylmethylamino)propan-2-yl]phenyl]acetic acid
CID 176990201
2-[3-[2-[[(R)-[(2R)-8-cyano-6-fluoro-1,2,3,4-tetrahydroquinoxalin-2-yl]-phenylmethyl]amino]ethyl]phenyl]-2-methylpropanoic acid
CID 176990890
2-[3-fluoro-5-[(2S)-1-[[(S)-[(3S)-7-fluoro-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]-phenylmethyl]amino]propan-2-yl]phenyl]acetic acid
CID 176990759
2-[3-[1-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]propan-2-yl]phenyl]acetic acid;benzene
CID 177174485
2-[4-[1-[[(S)-[(3R)-1,2,3,4,6,7,8,8a-octahydro-1,5-naphthyridin-3-yl]-phenylmethyl]amino]propan-2-yl]phenyl]acetic acid
CID 176990660
2-[3-(1-aminoethyl)phenyl]acetic acid
CID 55283105
2-[3-(3-methylbutan-2-yl)phenyl]acetic acid
CID 115024785
2-(4-cyano-3-cyclopropylphenyl)acetic acid
CID 153387624

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-1-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(1-methylpyrazol-3-yl)methyl]amino]propan-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-[(2R)-1-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(1-methylpyrazol-3-yl)methyl]amino]propan-2-yl]phenyl]acetic acid (CID 176990768) is 2-[3-[(2R)-1-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(1-methylpyrazol-3-yl)methyl]amino]propan-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(2R)-1-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(1-methylpyrazol-3-yl)methyl]amino]propan-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(2R)-1-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(1-methylpyrazol-3-yl)methyl]amino]propan-2-yl]phenyl]acetic acid is C[C@@H](CN[C@H](c1ccn(C)n1)[C@H]1CNc2cccc(C#N)c2N1)c1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[(2R)-1-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(1-methylpyrazol-3-yl)methyl]amino]propan-2-yl]phenyl]acetic acid?
The InChIKey is CQJLBQBXCYTRRN-ZYBREQRGSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-16(18-6-3-5-17(11-18)12-23(32)33)14-28-25(21-9-10-31(2)30-21)22-15-27-20-8-4-7-19(13-26)24(20)29-22/h3-11,16,22,25,27-29H,12,14-15H2,1-2H3,(H,32,33)/t16-,22+,25+/m0/s1.
What are the key properties of 2-[3-[(2R)-1-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(1-methylpyrazol-3-yl)methyl]amino]propan-2-yl]phenyl]acetic acid?
2-[3-[(2R)-1-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(1-methylpyrazol-3-yl)methyl]amino]propan-2-yl]phenyl]acetic acid has a molecular weight of 444.54 g/mol, XLogP of 3.26, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-1-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(1-methylpyrazol-3-yl)methyl]amino]propan-2-yl]phenyl]acetic acid is sourced from PubChem (CID 176990768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).