[5'-[2-amino-5-[2-(3-ethylazetidin-1-yl)-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] 2-methylbut-2-enoate

C34H37N3O6 — CID 162793955

IUPAC[5'-[2-amino-5-[2-(3-ethylazetidin-1-yl)-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1(C)CC=CC(c2cc(N)ncc2CC(=O)N2CC(CC)C2)C12Cc1cc3ccc(=O)oc3cc1O2
InChIInChI=1S/C34H37N3O6/c1-5-20(3)32(40)43-33(4)11-7-8-26(25-14-29(35)36-17-24(25)13-30(38)37-18-21(6-2)19-37)34(33)16-23-12-22-9-10-31(39)41-27(22)15-28(23)42-34/h5,7-10,12,14-15,17,21,26H,6,11,13,16,18-19H2,1-4H3,(H2,35,36)
InChIKeyNFSMJIVAIDORSC-UHFFFAOYSA-N
MW583.69 g/mol
LogP4.87
Rot. Bonds6

About [5'-[2-amino-5-[2-(3-ethylazetidin-1-yl)-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] 2-methylbut-2-enoate

[5'-[2-amino-5-[2-(3-ethylazetidin-1-yl)-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] 2-methylbut-2-enoate (PubChem CID 162793955) has the molecular formula C34H37N3O6 and a molecular weight of 583.69 g/mol. Its IUPAC name is [5'-[2-amino-5-[2-(3-ethylazetidin-1-yl)-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[5'-[2-amino-5-[2-(3-ethylazetidin-1-yl)-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] 2-methylbut-2-enoate
PubChem CID162793955
Molecular FormulaC34H37N3O6
Molecular Weight583.69 g/mol
Exact Mass583.27
IUPAC Name[5'-[2-amino-5-[2-(3-ethylazetidin-1-yl)-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1(C)CC=CC(c2cc(N)ncc2CC(=O)N2CC(CC)C2)C12Cc1cc3ccc(=O)oc3cc1O2
InChIInChI=1S/C34H37N3O6/c1-5-20(3)32(40)43-33(4)11-7-8-26(25-14-29(35)36-17-24(25)13-30(38)37-18-21(6-2)19-37)34(33)16-23-12-22-9-10-31(39)41-27(22)15-28(23)42-34/h5,7-10,12,14-15,17,21,26H,6,11,13,16,18-19H2,1-4H3,(H2,35,36)
InChIKeyNFSMJIVAIDORSC-UHFFFAOYSA-N
XLogP4.87
TPSA124.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [5'-[2-amino-5-[2-(3-ethylazetidin-1-yl)-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] 2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5'-[2-amino-5-[2-(3-ethylazetidin-1-yl)-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] 2-methylbut-2-enoate?
The IUPAC name of [5'-[2-amino-5-[2-(3-ethylazetidin-1-yl)-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] 2-methylbut-2-enoate (CID 162793955) is [5'-[2-amino-5-[2-(3-ethylazetidin-1-yl)-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [5'-[2-amino-5-[2-(3-ethylazetidin-1-yl)-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] 2-methylbut-2-enoate?
The canonical SMILES for [5'-[2-amino-5-[2-(3-ethylazetidin-1-yl)-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1(C)CC=CC(c2cc(N)ncc2CC(=O)N2CC(CC)C2)C12Cc1cc3ccc(=O)oc3cc1O2.
What is the InChIKey of [5'-[2-amino-5-[2-(3-ethylazetidin-1-yl)-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] 2-methylbut-2-enoate?
The InChIKey is NFSMJIVAIDORSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O6/c1-5-20(3)32(40)43-33(4)11-7-8-26(25-14-29(35)36-17-24(25)13-30(38)37-18-21(6-2)19-37)34(33)16-23-12-22-9-10-31(39)41-27(22)15-28(23)42-34/h5,7-10,12,14-15,17,21,26H,6,11,13,16,18-19H2,1-4H3,(H2,35,36).
What are the key properties of [5'-[2-amino-5-[2-(3-ethylazetidin-1-yl)-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] 2-methylbut-2-enoate?
[5'-[2-amino-5-[2-(3-ethylazetidin-1-yl)-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] 2-methylbut-2-enoate has a molecular weight of 583.69 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5'-[2-amino-5-[2-(3-ethylazetidin-1-yl)-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162793955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).