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

C26H26N4O3 — CID 176991472

IUPAC2-[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
SMILESCC(CN[C@H](c1ccccc1)[C@H]1CNc2cncc(C#N)c2O1)c1cccc(CC(=O)O)c1
InChIInChI=1S/C26H26N4O3/c1-17(20-9-5-6-18(10-20)11-24(31)32)13-30-25(19-7-3-2-4-8-19)23-16-29-22-15-28-14-21(12-27)26(22)33-23/h2-10,14-15,17,23,25,29-30H,11,13,16H2,1H3,(H,31,32)/t17?,23-,25-/m1/s1
InChIKeyKJFRNIRNIAUYJT-MPBSXOEASA-N
MW442.52 g/mol
LogP3.89
Rot. Bonds8

About 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

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 (PubChem CID 176991472) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID176991472
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name2-[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
SMILESCC(CN[C@H](c1ccccc1)[C@H]1CNc2cncc(C#N)c2O1)c1cccc(CC(=O)O)c1
InChIInChI=1S/C26H26N4O3/c1-17(20-9-5-6-18(10-20)11-24(31)32)13-30-25(19-7-3-2-4-8-19)23-16-29-22-15-28-14-21(12-27)26(22)33-23/h2-10,14-15,17,23,25,29-30H,11,13,16H2,1H3,(H,31,32)/t17?,23-,25-/m1/s1
InChIKeyKJFRNIRNIAUYJT-MPBSXOEASA-N
XLogP3.89
TPSA107.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-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-[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
2-[3-[1-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-ylmethylamino)propan-2-yl]phenyl]acetic acid
CID 176990201
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
(3S)-N-ethyl-3-[(R)-[[(2R)-2-(6-methoxy-3-pyridinyl)propyl]amino]-phenylmethyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide
CID 177174471
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-[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-[hydroxy(phenyl)methyl]phenyl]acetic acid
CID 150412934
2-[3-(1-aminoethyl)phenyl]acetic acid
CID 55283105
2-[3-(3-methylbutan-2-yl)phenyl]acetic acid
CID 115024785

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CN[C@H](c1ccccc1)[C@H]1CNc2cncc(C#N)c2O1)c1cccc(CC(=O)O)c1.
What is the InChIKey of 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?
The InChIKey is KJFRNIRNIAUYJT-MPBSXOEASA-N. The full InChI is InChI=1S/C26H26N4O3/c1-17(20-9-5-6-18(10-20)11-24(31)32)13-30-25(19-7-3-2-4-8-19)23-16-29-22-15-28-14-21(12-27)26(22)33-23/h2-10,14-15,17,23,25,29-30H,11,13,16H2,1H3,(H,31,32)/t17?,23-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 442.52 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176991472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).