2-[2-[[6-amino-3-[2-[2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate

C35H45N3O6 — CID 163179178

IUPAC2-[2-[[6-amino-3-[2-[2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-1,2-dihydropyridin-4-yl]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(CC2=C(CC(=O)N3CCC3CCC(C)C)CNC(N)=C2)Cc2cc3ccc(=O)oc3cc2O1
InChIInChI=1S/C35H45N3O6/c1-7-22(4)33(41)44-34(5,6)35(19-25-14-23-9-11-32(40)42-28(23)17-29(25)43-35)18-24-15-30(36)37-20-26(24)16-31(39)38-13-12-27(38)10-8-21(2)3/h7,9,11,14-15,17,21,27,37H,8,10,12-13,16,18-20,36H2,1-6H3
InChIKeyYLBLIJDUNONNRN-UHFFFAOYSA-N
MW603.76 g/mol
LogP5.27
Rot. Bonds10

About 2-[2-[[6-amino-3-[2-[2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate

2-[2-[[6-amino-3-[2-[2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate (PubChem CID 163179178) has the molecular formula C35H45N3O6 and a molecular weight of 603.76 g/mol. Its IUPAC name is 2-[2-[[6-amino-3-[2-[2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate.

Molecular Properties

Compound Name2-[2-[[6-amino-3-[2-[2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate
PubChem CID163179178
Molecular FormulaC35H45N3O6
Molecular Weight603.76 g/mol
Exact Mass603.33
IUPAC Name2-[2-[[6-amino-3-[2-[2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-1,2-dihydropyridin-4-yl]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(CC2=C(CC(=O)N3CCC3CCC(C)C)CNC(N)=C2)Cc2cc3ccc(=O)oc3cc2O1
InChIInChI=1S/C35H45N3O6/c1-7-22(4)33(41)44-34(5,6)35(19-25-14-23-9-11-32(40)42-28(23)17-29(25)43-35)18-24-15-30(36)37-20-26(24)16-31(39)38-13-12-27(38)10-8-21(2)3/h7,9,11,14-15,17,21,27,37H,8,10,12-13,16,18-20,36H2,1-6H3
InChIKeyYLBLIJDUNONNRN-UHFFFAOYSA-N
XLogP5.27
TPSA124.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.76
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[[6-amino-3-[2-[2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-1,2-dihydropyridin-4-yl]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-[[6-amino-3-[2-[2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate?
The IUPAC name of 2-[2-[[6-amino-3-[2-[2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate (CID 163179178) is 2-[2-[[6-amino-3-[2-[2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-1,2-dihydropyridin-4-yl]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-[[6-amino-3-[2-[2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate?
The canonical SMILES for 2-[2-[[6-amino-3-[2-[2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-1,2-dihydropyridin-4-yl]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(CC2=C(CC(=O)N3CCC3CCC(C)C)CNC(N)=C2)Cc2cc3ccc(=O)oc3cc2O1.
What is the InChIKey of 2-[2-[[6-amino-3-[2-[2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate?
The InChIKey is YLBLIJDUNONNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O6/c1-7-22(4)33(41)44-34(5,6)35(19-25-14-23-9-11-32(40)42-28(23)17-29(25)43-35)18-24-15-30(36)37-20-26(24)16-31(39)38-13-12-27(38)10-8-21(2)3/h7,9,11,14-15,17,21,27,37H,8,10,12-13,16,18-20,36H2,1-6H3.
What are the key properties of 2-[2-[[6-amino-3-[2-[2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate?
2-[2-[[6-amino-3-[2-[2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate has a molecular weight of 603.76 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-amino-3-[2-[2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate is sourced from PubChem (CID 163179178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).