methyl (1S,5R)-3-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

C22H25NO6 — CID 171913156

IUPACmethyl (1S,5R)-3-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)N3C[C@@H]4C(C(=O)OC)[C@@H]4C3)c12
InChIInChI=1S/C22H25NO6/c1-5-13-8-18(24)29-17-7-11(2)6-16(19(13)17)28-12(3)21(25)23-9-14-15(10-23)20(14)22(26)27-4/h6-8,12,14-15,20H,5,9-10H2,1-4H3/t12?,14-,15+,20?
InChIKeyLJCVLWQIZBLVPQ-URRZBSOSSA-N
MW399.44 g/mol
LogP2.31
Rot. Bonds5

About methyl (1S,5R)-3-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

methyl (1S,5R)-3-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 171913156) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is methyl (1S,5R)-3-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-3-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID171913156
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Namemethyl (1S,5R)-3-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)N3C[C@@H]4C(C(=O)OC)[C@@H]4C3)c12
InChIInChI=1S/C22H25NO6/c1-5-13-8-18(24)29-17-7-11(2)6-16(19(13)17)28-12(3)21(25)23-9-14-15(10-23)20(14)22(26)27-4/h6-8,12,14-15,20H,5,9-10H2,1-4H3/t12?,14-,15+,20?
InChIKeyLJCVLWQIZBLVPQ-URRZBSOSSA-N
XLogP2.31
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 171386494
acetic acid;5-[1-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 172896491
5-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 171913046
4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
CID 701525
2-[1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]piperidin-4-yl]-N,N-dimethylacetamide
CID 172655896
5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 7002000
4-ethyl-7-methyl-5-[1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]oxychromen-2-one
CID 171908164
N-(cyclopropylmethyl)-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-methylpropanamide
CID 171910404
7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
CID 933118
4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one
CID 171915504
methyl (2R)-2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate
CID 969730
methyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate
CID 2945654

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-3-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl (1S,5R)-3-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 171913156) is methyl (1S,5R)-3-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl (1S,5R)-3-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl (1S,5R)-3-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)N3C[C@@H]4C(C(=O)OC)[C@@H]4C3)c12.
What is the InChIKey of methyl (1S,5R)-3-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is LJCVLWQIZBLVPQ-URRZBSOSSA-N. The full InChI is InChI=1S/C22H25NO6/c1-5-13-8-18(24)29-17-7-11(2)6-16(19(13)17)28-12(3)21(25)23-9-14-15(10-23)20(14)22(26)27-4/h6-8,12,14-15,20H,5,9-10H2,1-4H3/t12?,14-,15+,20?.
What are the key properties of methyl (1S,5R)-3-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
methyl (1S,5R)-3-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 399.44 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-3-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 171913156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).