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

C24H28N4O2 — CID 176991481

IUPAC1-[3-[1-[[(1R)-1-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]ethyl]amino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(CN[C@H](C)[C@H]1CNc2cccc(C#N)c2N1)c1cccc(C2(C(=O)O)CC2)c1
InChIInChI=1S/C24H28N4O2/c1-15(17-5-3-7-19(11-17)24(9-10-24)23(29)30)13-26-16(2)21-14-27-20-8-4-6-18(12-25)22(20)28-21/h3-8,11,15-16,21,26-28H,9-10,13-14H2,1-2H3,(H,29,30)/t15?,16-,21-/m1/s1
InChIKeyONHAAUJDKTWRDP-VWDLYUFVSA-N
MW404.51 g/mol
LogP3.66
Rot. Bonds7

About 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

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 (PubChem CID 176991481) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[3-[1-[[(1R)-1-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]ethyl]amino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID176991481
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name1-[3-[1-[[(1R)-1-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]ethyl]amino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(CN[C@H](C)[C@H]1CNc2cccc(C#N)c2N1)c1cccc(C2(C(=O)O)CC2)c1
InChIInChI=1S/C24H28N4O2/c1-15(17-5-3-7-19(11-17)24(9-10-24)23(29)30)13-26-16(2)21-14-27-20-8-4-6-18(12-25)22(20)28-21/h3-8,11,15-16,21,26-28H,9-10,13-14H2,1-2H3,(H,29,30)/t15?,16-,21-/m1/s1
InChIKeyONHAAUJDKTWRDP-VWDLYUFVSA-N
XLogP3.66
TPSA97.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

1-[4-[1-[[(R)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-phenylmethyl]amino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 176990828
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
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-[[(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-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]cyclopropane-1-carboxylic acid
CID 171858743
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
(3R)-3-[(R)-[2-(4-cyanophenyl)ethylamino]-(1-methylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-5-carbonitrile
CID 177174650
4-acetyl-2-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]benzonitrile
CID 133458105
2-[3-[1-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-ylmethylamino)propan-2-yl]phenyl]acetic acid
CID 176990201
1-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid
CID 171899979
4-oxo-2-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile
CID 113445144
2-amino-3-methylbenzonitrile;1-[3-[2-[1-(1-methylpyrazol-4-yl)butylamino]ethyl]phenyl]cyclopropane-1-carboxylic acid
CID 176991170

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CN[C@H](C)[C@H]1CNc2cccc(C#N)c2N1)c1cccc(C2(C(=O)O)CC2)c1.
What is the InChIKey of 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?
The InChIKey is ONHAAUJDKTWRDP-VWDLYUFVSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-15(17-5-3-7-19(11-17)24(9-10-24)23(29)30)13-26-16(2)21-14-27-20-8-4-6-18(12-25)22(20)28-21/h3-8,11,15-16,21,26-28H,9-10,13-14H2,1-2H3,(H,29,30)/t15?,16-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 404.51 g/mol, XLogP of 3.66, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176991481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).