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

C26H33N3O2 — CID 176990660

IUPAC2-[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
SMILESCC(CN[C@H](c1ccccc1)[C@H]1CNC2CCCN=C2C1)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C26H33N3O2/c1-18(20-11-9-19(10-12-20)14-25(30)31)16-29-26(21-6-3-2-4-7-21)22-15-24-23(28-17-22)8-5-13-27-24/h2-4,6-7,9-12,18,22-23,26,28-29H,5,8,13-17H2,1H3,(H,30,31)/t18?,22-,23?,26-/m1/s1
InChIKeyRYLLBUDTFMTKIU-NVYUGLGISA-N
MW419.57 g/mol
LogP3.96
Rot. Bonds8

About 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

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 (PubChem CID 176990660) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID176990660
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name2-[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
SMILESCC(CN[C@H](c1ccccc1)[C@H]1CNC2CCCN=C2C1)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C26H33N3O2/c1-18(20-11-9-19(10-12-20)14-25(30)31)16-29-26(21-6-3-2-4-7-21)22-15-24-23(28-17-22)8-5-13-27-24/h2-4,6-7,9-12,18,22-23,26,28-29H,5,8,13-17H2,1H3,(H,30,31)/t18?,22-,23?,26-/m1/s1
InChIKeyRYLLBUDTFMTKIU-NVYUGLGISA-N
XLogP3.96
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
N-cyclohexyl-2-(2-phenylpropylamino)propanamide
CID 115569785
2-[4-[[[(1R)-1-cycloheptylethyl]amino]methyl]phenyl]acetic acid
CID 103257924
N-[2-[[cyclopropyl(phenyl)methyl]amino]ethyl]-2-methylpropanamide
CID 61313757
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
N-(dicyclopropylmethyl)-2-phenylpropan-1-amine
CID 43204178
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
2-[4-[[4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]phenyl]acetic acid
CID 67331308
2-[4-[cyclobutyl(fluoro)methyl]phenyl]acetic acid
CID 115033268
1-cyclohexyl-N-(2-phenylpropyl)propan-1-amine
CID 63477318
2-(azetidin-3-yl)-N-(2-phenylpropyl)acetamide
CID 64611219
N-[cyclopentyl(phenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 2964253

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CN[C@H](c1ccccc1)[C@H]1CNC2CCCN=C2C1)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is RYLLBUDTFMTKIU-NVYUGLGISA-N. The full InChI is InChI=1S/C26H33N3O2/c1-18(20-11-9-19(10-12-20)14-25(30)31)16-29-26(21-6-3-2-4-7-21)22-15-24-23(28-17-22)8-5-13-27-24/h2-4,6-7,9-12,18,22-23,26,28-29H,5,8,13-17H2,1H3,(H,30,31)/t18?,22-,23?,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 419.57 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176990660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).