1-[4-[1-[[(R)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-phenylmethyl]amino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid

C29H30N4O2 — CID 176990828

IUPAC1-[4-[1-[[(R)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-phenylmethyl]amino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(CN[C@H](c1ccccc1)[C@H]1CNc2cccc(C#N)c2N1)c1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C29H30N4O2/c1-19(20-10-12-23(13-11-20)29(14-15-29)28(34)35)17-32-26(21-6-3-2-4-7-21)25-18-31-24-9-5-8-22(16-30)27(24)33-25/h2-13,19,25-26,31-33H,14-15,17-18H2,1H3,(H,34,35)/t19?,25-,26-/m1/s1
InChIKeyDENVJABQZNSXBK-VTFDQJKESA-N
MW466.59 g/mol
LogP5.02
Rot. Bonds8

About 1-[4-[1-[[(R)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-phenylmethyl]amino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[1-[[(R)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-phenylmethyl]amino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 176990828) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-[4-[1-[[(R)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-phenylmethyl]amino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[1-[[(R)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-phenylmethyl]amino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID176990828
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name1-[4-[1-[[(R)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-phenylmethyl]amino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(CN[C@H](c1ccccc1)[C@H]1CNc2cccc(C#N)c2N1)c1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C29H30N4O2/c1-19(20-10-12-23(13-11-20)29(14-15-29)28(34)35)17-32-26(21-6-3-2-4-7-21)25-18-31-24-9-5-8-22(16-30)27(24)33-25/h2-13,19,25-26,31-33H,14-15,17-18H2,1H3,(H,34,35)/t19?,25-,26-/m1/s1
InChIKeyDENVJABQZNSXBK-VTFDQJKESA-N
XLogP5.02
TPSA97.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[4-[1-[[(R)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-phenylmethyl]amino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

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
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-[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-[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
N-[5-(azetidin-3-yloxy)-2-pyridinyl]-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenylacetamide
CID 164756425
2-[4-[(3S)-3-[(R)-[[(2R)-2-(4-cyanophenyl)propyl]amino]-phenylmethyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide
CID 176991777
4-[2-[[phenyl(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl)methyl]amino]ethyl]benzonitrile
CID 176990480
1-[4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 176990368
N-[(6Z)-7-(azetidin-3-yloxy)cyclonona-1,6,8-trien-1-yl]-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenylacetamide
CID 175624037
2-[2-fluoro-5-[1-[[(S)-phenyl-[(3R)-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]methyl]amino]propan-2-yl]phenyl]-2-methylpropanoic acid
CID 176990702
4-oxo-2-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile
CID 113445144

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[[(R)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-phenylmethyl]amino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 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) is 1-[4-[1-[[(R)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-phenylmethyl]amino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[1-[[(R)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-phenylmethyl]amino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[1-[[(R)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-phenylmethyl]amino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid is CC(CN[C@H](c1ccccc1)[C@H]1CNc2cccc(C#N)c2N1)c1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-[1-[[(R)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-phenylmethyl]amino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is DENVJABQZNSXBK-VTFDQJKESA-N. The full InChI is InChI=1S/C29H30N4O2/c1-19(20-10-12-23(13-11-20)29(14-15-29)28(34)35)17-32-26(21-6-3-2-4-7-21)25-18-31-24-9-5-8-22(16-30)27(24)33-25/h2-13,19,25-26,31-33H,14-15,17-18H2,1H3,(H,34,35)/t19?,25-,26-/m1/s1.
What are the key properties of 1-[4-[1-[[(R)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-phenylmethyl]amino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[1-[[(R)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-phenylmethyl]amino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 466.59 g/mol, XLogP of 5.02, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[[(R)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-phenylmethyl]amino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 176990828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).