2-[2-[[6-amino-3-[2-[3-(methylaminomethyl)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-(2-hydroxyethyl)but-2-enoate

C33H42N4O7 — CID 163181397

IUPAC2-[2-[[6-amino-3-[2-[3-(methylaminomethyl)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-(2-hydroxyethyl)but-2-enoate
SMILESCC=C(CCO)C(=O)OC(C)(C)C1(CC2=C(CC(=O)N3CC(CNC)C3)CNC(N)=C2)Cc2cc3ccc(=O)oc3cc2O1
InChIInChI=1S/C33H42N4O7/c1-5-21(8-9-38)31(41)44-32(2,3)33(15-24-10-22-6-7-30(40)42-26(22)13-27(24)43-33)14-23-11-28(34)36-17-25(23)12-29(39)37-18-20(19-37)16-35-4/h5-7,10-11,13,20,35-36,38H,8-9,12,14-19,34H2,1-4H3
InChIKeyZGADILRJJASOFJ-UHFFFAOYSA-N
MW606.72 g/mol
LogP2.28
Rot. Bonds11

About 2-[2-[[6-amino-3-[2-[3-(methylaminomethyl)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-(2-hydroxyethyl)but-2-enoate

2-[2-[[6-amino-3-[2-[3-(methylaminomethyl)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-(2-hydroxyethyl)but-2-enoate (PubChem CID 163181397) has the molecular formula C33H42N4O7 and a molecular weight of 606.72 g/mol. Its IUPAC name is 2-[2-[[6-amino-3-[2-[3-(methylaminomethyl)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-(2-hydroxyethyl)but-2-enoate.

Molecular Properties

Compound Name2-[2-[[6-amino-3-[2-[3-(methylaminomethyl)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-(2-hydroxyethyl)but-2-enoate
PubChem CID163181397
Molecular FormulaC33H42N4O7
Molecular Weight606.72 g/mol
Exact Mass606.31
IUPAC Name2-[2-[[6-amino-3-[2-[3-(methylaminomethyl)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-(2-hydroxyethyl)but-2-enoate
SMILESCC=C(CCO)C(=O)OC(C)(C)C1(CC2=C(CC(=O)N3CC(CNC)C3)CNC(N)=C2)Cc2cc3ccc(=O)oc3cc2O1
InChIInChI=1S/C33H42N4O7/c1-5-21(8-9-38)31(41)44-32(2,3)33(15-24-10-22-6-7-30(40)42-26(22)13-27(24)43-33)14-23-11-28(34)36-17-25(23)12-29(39)37-18-20(19-37)16-35-4/h5-7,10-11,13,20,35-36,38H,8-9,12,14-19,34H2,1-4H3
InChIKeyZGADILRJJASOFJ-UHFFFAOYSA-N
XLogP2.28
TPSA156.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.72
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-[3-(methylaminomethyl)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-(2-hydroxyethyl)but-2-enoate with MolForge

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Related Compounds

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
2-[(2S)-2-[(2-amino-4-pyridinyl)methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-(2-hydroxyethyl)but-2-enoate
CID 162793506
2-[(2S)-2-[[6-amino-3-(2-oxoethyl)-1,2-dihydropyridin-4-yl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate
CID 163182480
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
2-[(2R)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl 2-(2-hydroxyethyl)but-2-enoate
CID 162805696
2-[2-[[2-amino-5-(2-oxoethyl)-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate
CID 162953122
[7-amino-21-formyl-13-(hydroxymethyl)-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4(9),7,14-triene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-(2-hydroxyethyl)but-2-enoate
CID 163172667
[7-amino-21-formyl-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4(9),7,14-triene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-(2-hydroxyethyl)but-2-enoate
CID 163146940
[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
[9-amino-15-(hydroxymethyl)-14-methyl-28-(methylamino)-4,7',24-trioxospiro[19,20-dithia-3,8-diazahexacyclo[21.4.1.02,21.03,27.06,11.012,17]octacosa-6(11),9,16,25-tetraene-13,2'-3H-furo[3,2-g]chromene]-14-yl] 2-(2-hydroxyethyl)but-2-enoate
CID 163177642
(3R)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
CID 1150962
[(1R,12S,13S,21R,22R)-4-amino-6'-(3-hydroxypropyl)-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2(7),3,18-triene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate
CID 163126004

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-amino-3-[2-[3-(methylaminomethyl)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-(2-hydroxyethyl)but-2-enoate?
The IUPAC name of 2-[2-[[6-amino-3-[2-[3-(methylaminomethyl)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-(2-hydroxyethyl)but-2-enoate (CID 163181397) is 2-[2-[[6-amino-3-[2-[3-(methylaminomethyl)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-(2-hydroxyethyl)but-2-enoate.
What is the SMILES notation for 2-[2-[[6-amino-3-[2-[3-(methylaminomethyl)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-(2-hydroxyethyl)but-2-enoate?
The canonical SMILES for 2-[2-[[6-amino-3-[2-[3-(methylaminomethyl)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-(2-hydroxyethyl)but-2-enoate is CC=C(CCO)C(=O)OC(C)(C)C1(CC2=C(CC(=O)N3CC(CNC)C3)CNC(N)=C2)Cc2cc3ccc(=O)oc3cc2O1.
What is the InChIKey of 2-[2-[[6-amino-3-[2-[3-(methylaminomethyl)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-(2-hydroxyethyl)but-2-enoate?
The InChIKey is ZGADILRJJASOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O7/c1-5-21(8-9-38)31(41)44-32(2,3)33(15-24-10-22-6-7-30(40)42-26(22)13-27(24)43-33)14-23-11-28(34)36-17-25(23)12-29(39)37-18-20(19-37)16-35-4/h5-7,10-11,13,20,35-36,38H,8-9,12,14-19,34H2,1-4H3.
What are the key properties of 2-[2-[[6-amino-3-[2-[3-(methylaminomethyl)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-(2-hydroxyethyl)but-2-enoate?
2-[2-[[6-amino-3-[2-[3-(methylaminomethyl)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-(2-hydroxyethyl)but-2-enoate has a molecular weight of 606.72 g/mol, XLogP of 2.28, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-amino-3-[2-[3-(methylaminomethyl)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-(2-hydroxyethyl)but-2-enoate is sourced from PubChem (CID 163181397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).