(1S,3S,5S)-5-methyl-2-[2-[(6-phenoxy-3-pyridinyl)methylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

C21H23N3O4 — CID 175926836

IUPAC(1S,3S,5S)-5-methyl-2-[2-[(6-phenoxy-3-pyridinyl)methylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESC[C@@]12C[C@@H]1N(C(=O)CNCc1ccc(Oc3ccccc3)nc1)[C@H](C(=O)O)C2
InChIInChI=1S/C21H23N3O4/c1-21-9-16(20(26)27)24(17(21)10-21)19(25)13-22-11-14-7-8-18(23-12-14)28-15-5-3-2-4-6-15/h2-8,12,16-17,22H,9-11,13H2,1H3,(H,26,27)/t16-,17-,21+/m0/s1
InChIKeyYOHZCAKUKIBJCB-XGHQBKJUSA-N
MW381.43 g/mol
LogP2.43
Rot. Bonds7

About (1S,3S,5S)-5-methyl-2-[2-[(6-phenoxy-3-pyridinyl)methylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1S,3S,5S)-5-methyl-2-[2-[(6-phenoxy-3-pyridinyl)methylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 175926836) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (1S,3S,5S)-5-methyl-2-[2-[(6-phenoxy-3-pyridinyl)methylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,5S)-5-methyl-2-[2-[(6-phenoxy-3-pyridinyl)methylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID175926836
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(1S,3S,5S)-5-methyl-2-[2-[(6-phenoxy-3-pyridinyl)methylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESC[C@@]12C[C@@H]1N(C(=O)CNCc1ccc(Oc3ccccc3)nc1)[C@H](C(=O)O)C2
InChIInChI=1S/C21H23N3O4/c1-21-9-16(20(26)27)24(17(21)10-21)19(25)13-22-11-14-7-8-18(23-12-14)28-15-5-3-2-4-6-15/h2-8,12,16-17,22H,9-11,13H2,1H3,(H,26,27)/t16-,17-,21+/m0/s1
InChIKeyYOHZCAKUKIBJCB-XGHQBKJUSA-N
XLogP2.43
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,3S,5S)-5-methyl-2-[2-[(6-phenoxy-3-pyridinyl)methylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R,4S)-4-hydroxy-1-[(6-phenoxy-3-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 50978543
(2S)-2-amino-N-[(6-phenoxy-3-pyridinyl)methyl]butanamide
CID 119872275
(1S,3S,5S)-5-methyl-2-[2-[[4-(3-phenyloxetan-3-yl)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 163225688
4-hydroxy-N-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119872262
N-[[6-(3-ethylphenoxy)-3-pyridinyl]methyl]ethanamine
CID 62296868
2-(3,4-dihydro-1H-isochromen-1-yl)-N-[(6-phenoxy-3-pyridinyl)methyl]acetamide
CID 75371773
6-[4-[[(2S)-3,3-dimethyl-2-phenylazetidin-1-yl]methyl]phenoxy]pyridine-3-carboxamide
CID 56849551
N-[[6-(4-bromophenoxy)-3-pyridinyl]methyl]ethanamine
CID 62297130
(1S,3S,5S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163226233
methyl 5-[[[(1S,3S,5S)-5-methyl-2-[2-[(3-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophene-3-carboximidate
CID 163224884
ethyl 3-[[6-(4-ethylphenoxy)-3-pyridinyl]methylamino]propanoate
CID 118176696
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-phenylbutan-2-yl)urea
CID 60610599

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-5-methyl-2-[2-[(6-phenoxy-3-pyridinyl)methylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1S,3S,5S)-5-methyl-2-[2-[(6-phenoxy-3-pyridinyl)methylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 175926836) is (1S,3S,5S)-5-methyl-2-[2-[(6-phenoxy-3-pyridinyl)methylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1S,3S,5S)-5-methyl-2-[2-[(6-phenoxy-3-pyridinyl)methylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1S,3S,5S)-5-methyl-2-[2-[(6-phenoxy-3-pyridinyl)methylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is C[C@@]12C[C@@H]1N(C(=O)CNCc1ccc(Oc3ccccc3)nc1)[C@H](C(=O)O)C2.
What is the InChIKey of (1S,3S,5S)-5-methyl-2-[2-[(6-phenoxy-3-pyridinyl)methylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is YOHZCAKUKIBJCB-XGHQBKJUSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-21-9-16(20(26)27)24(17(21)10-21)19(25)13-22-11-14-7-8-18(23-12-14)28-15-5-3-2-4-6-15/h2-8,12,16-17,22H,9-11,13H2,1H3,(H,26,27)/t16-,17-,21+/m0/s1.
What are the key properties of (1S,3S,5S)-5-methyl-2-[2-[(6-phenoxy-3-pyridinyl)methylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1S,3S,5S)-5-methyl-2-[2-[(6-phenoxy-3-pyridinyl)methylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 381.43 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-5-methyl-2-[2-[(6-phenoxy-3-pyridinyl)methylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 175926836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).