2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate

C37H48N4O6 — CID 163080091

IUPAC2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(C)(C)C1(Cc2cc(N)ncc2CC(=O)N2CC(CNC)C2CCC(C)C)Cc2cc3ccc(=O)oc3cc2O1
InChIInChI=1S/C37H48N4O6/c1-8-23(4)35(44)47-36(5,6)37(18-26-13-24-10-12-34(43)45-30(24)16-31(26)46-37)17-25-14-32(38)40-20-27(25)15-33(42)41-21-28(19-39-7)29(41)11-9-22(2)3/h8,10,12-14,16,20,22,28-29,39H,9,11,15,17-19,21H2,1-7H3,(H2,38,40)
InChIKeyHDOPBXYIAOMAMZ-UHFFFAOYSA-N
MW644.81 g/mol
LogP5.00
Rot. Bonds12

About 2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate

2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate (PubChem CID 163080091) has the molecular formula C37H48N4O6 and a molecular weight of 644.81 g/mol. Its IUPAC name is 2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate.

Molecular Properties

Compound Name2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate
PubChem CID163080091
Molecular FormulaC37H48N4O6
Molecular Weight644.81 g/mol
Exact Mass644.36
IUPAC Name2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(C)(C)C1(Cc2cc(N)ncc2CC(=O)N2CC(CNC)C2CCC(C)C)Cc2cc3ccc(=O)oc3cc2O1
InChIInChI=1S/C37H48N4O6/c1-8-23(4)35(44)47-36(5,6)37(18-26-13-24-10-12-34(43)45-30(24)16-31(26)46-37)17-25-14-32(38)40-20-27(25)15-33(42)41-21-28(19-39-7)29(41)11-9-22(2)3/h8,10,12-14,16,20,22,28-29,39H,9,11,15,17-19,21H2,1-7H3,(H2,38,40)
InChIKeyHDOPBXYIAOMAMZ-UHFFFAOYSA-N
XLogP5.00
TPSA136.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.81
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate?
The IUPAC name of 2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate (CID 163080091) is 2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate.
What is the SMILES notation for 2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate?
The canonical SMILES for 2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate is CC=C(C)C(=O)OC(C)(C)C1(Cc2cc(N)ncc2CC(=O)N2CC(CNC)C2CCC(C)C)Cc2cc3ccc(=O)oc3cc2O1.
What is the InChIKey of 2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate?
The InChIKey is HDOPBXYIAOMAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O6/c1-8-23(4)35(44)47-36(5,6)37(18-26-13-24-10-12-34(43)45-30(24)16-31(26)46-37)17-25-14-32(38)40-20-27(25)15-33(42)41-21-28(19-39-7)29(41)11-9-22(2)3/h8,10,12-14,16,20,22,28-29,39H,9,11,15,17-19,21H2,1-7H3,(H2,38,40).
What are the key properties of 2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate?
2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate has a molecular weight of 644.81 g/mol, XLogP of 5.00, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate is sourced from PubChem (CID 163080091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).