methyl 2-[methyl-[(1R,5S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-phenylacetate;2,2,2-trifluoroacetic acid

C28H35F3N4O4 — CID 175693924

IUPACmethyl 2-[methyl-[(1R,5S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-phenylacetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C(c1ccccc1)N(C)C1[C@H]2CN(CCCc3ccc4c(n3)NCCC4)C[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N4O2.C2HF3O2/c1-29(23(26(31)32-2)18-8-4-3-5-9-18)24-21-16-30(17-22(21)24)15-7-11-20-13-12-19-10-6-14-27-25(19)28-20;3-2(4,5)1(6)7/h3-5,8-9,12-13,21-24H,6-7,10-11,14-17H2,1-2H3,(H,27,28);(H,6,7)/t21-,22+,23?,24?;
InChIKeyGEBLZGFAINRENB-DXYFOATESA-N
MW548.61 g/mol
LogP3.78
Rot. Bonds8

About methyl 2-[methyl-[(1R,5S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-phenylacetate;2,2,2-trifluoroacetic acid

methyl 2-[methyl-[(1R,5S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-phenylacetate;2,2,2-trifluoroacetic acid (PubChem CID 175693924) has the molecular formula C28H35F3N4O4 and a molecular weight of 548.61 g/mol. Its IUPAC name is methyl 2-[methyl-[(1R,5S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-phenylacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[methyl-[(1R,5S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-phenylacetate;2,2,2-trifluoroacetic acid
PubChem CID175693924
Molecular FormulaC28H35F3N4O4
Molecular Weight548.61 g/mol
Exact Mass548.26
IUPAC Namemethyl 2-[methyl-[(1R,5S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-phenylacetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C(c1ccccc1)N(C)C1[C@H]2CN(CCCc3ccc4c(n3)NCCC4)C[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N4O2.C2HF3O2/c1-29(23(26(31)32-2)18-8-4-3-5-9-18)24-21-16-30(17-22(21)24)15-7-11-20-13-12-19-10-6-14-27-25(19)28-20;3-2(4,5)1(6)7/h3-5,8-9,12-13,21-24H,6-7,10-11,14-17H2,1-2H3,(H,27,28);(H,6,7)/t21-,22+,23?,24?;
InChIKeyGEBLZGFAINRENB-DXYFOATESA-N
XLogP3.78
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[methyl-[(1R,5S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-phenylacetate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-phenyl-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoate
CID 175693876
methyl 2-[methyl-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]pyrrolidin-3-yl]amino]-2-phenylacetate
CID 175207511
(3S)-3-(3-cyanophenyl)-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoic acid
CID 163414640
4-phenyl-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
CID 10279629
3-[acetyl-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
CID 134514783
3-(3,5-dichlorophenyl)-3-[methyl-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
CID 134499738
3-phenyl-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methoxy]propanoic acid
CID 174204346
2-(4-propan-2-yloxyphenyl)-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoic acid
CID 175693863
3-[methyl-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid
CID 174203107
(3S)-3-[methyl-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid
CID 165121209
2-(phenylmethoxycarbonylamino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]oxypropanoic acid
CID 134500237
methyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
CID 135312381

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[(1R,5S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-phenylacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[methyl-[(1R,5S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-phenylacetate;2,2,2-trifluoroacetic acid (CID 175693924) is methyl 2-[methyl-[(1R,5S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-phenylacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[methyl-[(1R,5S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-phenylacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[methyl-[(1R,5S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-phenylacetate;2,2,2-trifluoroacetic acid is COC(=O)C(c1ccccc1)N(C)C1[C@H]2CN(CCCc3ccc4c(n3)NCCC4)C[C@@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[methyl-[(1R,5S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-phenylacetate;2,2,2-trifluoroacetic acid?
The InChIKey is GEBLZGFAINRENB-DXYFOATESA-N. The full InChI is InChI=1S/C26H34N4O2.C2HF3O2/c1-29(23(26(31)32-2)18-8-4-3-5-9-18)24-21-16-30(17-22(21)24)15-7-11-20-13-12-19-10-6-14-27-25(19)28-20;3-2(4,5)1(6)7/h3-5,8-9,12-13,21-24H,6-7,10-11,14-17H2,1-2H3,(H,27,28);(H,6,7)/t21-,22+,23?,24?;.
What are the key properties of methyl 2-[methyl-[(1R,5S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-phenylacetate;2,2,2-trifluoroacetic acid?
methyl 2-[methyl-[(1R,5S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-phenylacetate;2,2,2-trifluoroacetic acid has a molecular weight of 548.61 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[(1R,5S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-phenylacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175693924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).