2-aminopyridine-3-carbaldehyde;benzyl 3-formylcyclobutane-1-carboxylate;benzyl 3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylate;benzyl 3-[(E)-3-oxobut-1-enyl]cyclobutane-1-carboxylate;benzyl 3-(3-oxobutyl)cyclobutane-1-carboxylate;1-dimethoxyphosphorylpropan-2-one;3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylic acid;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutane-1-carboxylic acid

C109H128N7O20P — CID 157146323

IUPAC2-aminopyridine-3-carbaldehyde;benzyl 3-formylcyclobutane-1-carboxylate;benzyl 3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylate;benzyl 3-[(E)-3-oxobut-1-enyl]cyclobutane-1-carboxylate;benzyl 3-(3-oxobutyl)cyclobutane-1-carboxylate;1-dimethoxyphosphorylpropan-2-one;3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylic acid;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutane-1-carboxylic acid
SMILESCC(=O)/C=C/C1CC(C(=O)OCc2ccccc2)C1.CC(=O)CCC1CC(C(=O)OCc2ccccc2)C1.COP(=O)(CC(C)=O)OC.Nc1ncccc1C=O.O=C(O)C1CC(CCc2ccc3c(n2)CCCC3)C1.O=C(O)C1CC(CCc2ccc3cccnc3n2)C1.O=C(OCc1ccccc1)C1CC(CCc2ccc3cccnc3n2)C1.O=CC1CC(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C22H22N2O2.C16H21NO2.C16H20O3.C16H18O3.C15H16N2O2.C13H14O3.C6H6N2O.C5H11O4P/c25-22(26-15-16-5-2-1-3-6-16)19-13-17(14-19)8-10-20-11-9-18-7-4-12-23-21(18)24-20;18-16(19)13-9-11(10-13)5-7-14-8-6-12-3-1-2-4-15(12)17-14;2*1-12(17)7-8-14-9-15(10-14)16(18)19-11-13-5-3-2-4-6-13;18-15(19)12-8-10(9-12)3-5-13-6-4-11-2-1-7-16-14(11)17-13;14-8-11-6-12(7-11)13(15)16-9-10-4-2-1-3-5-10;7-6-5(4-9)2-1-3-8-6;1-5(6)4-10(7,8-2)9-3/h1-7,9,11-12,17,19H,8,10,13-15H2;6,8,11,13H,1-5,7,9-10H2,(H,18,19);2-6,14-15H,7-11H2,1H3;2-8,14-15H,9-11H2,1H3;1-2,4,6-7,10,12H,3,5,8-9H2,(H,18,19);1-5,8,11-12H,6-7,9H2;1-4H,(H2,7,8);4H2,1-3H3/b;;;8-7+;;;;
InChIKeyAKSYJGHPDLENNA-RBHHIYHHSA-N
MW1887.23 g/mol
LogP19.53
Rot. Bonds34

About 2-aminopyridine-3-carbaldehyde;benzyl 3-formylcyclobutane-1-carboxylate;benzyl 3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylate;benzyl 3-[(E)-3-oxobut-1-enyl]cyclobutane-1-carboxylate;benzyl 3-(3-oxobutyl)cyclobutane-1-carboxylate;1-dimethoxyphosphorylpropan-2-one;3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylic acid;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutane-1-carboxylic acid

2-aminopyridine-3-carbaldehyde;benzyl 3-formylcyclobutane-1-carboxylate;benzyl 3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylate;benzyl 3-[(E)-3-oxobut-1-enyl]cyclobutane-1-carboxylate;benzyl 3-(3-oxobutyl)cyclobutane-1-carboxylate;1-dimethoxyphosphorylpropan-2-one;3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylic acid;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutane-1-carboxylic acid (PubChem CID 157146323) has the molecular formula C109H128N7O20P and a molecular weight of 1887.23 g/mol. Its IUPAC name is 2-aminopyridine-3-carbaldehyde;benzyl 3-formylcyclobutane-1-carboxylate;benzyl 3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylate;benzyl 3-[(E)-3-oxobut-1-enyl]cyclobutane-1-carboxylate;benzyl 3-(3-oxobutyl)cyclobutane-1-carboxylate;1-dimethoxyphosphorylpropan-2-one;3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylic acid;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-aminopyridine-3-carbaldehyde;benzyl 3-formylcyclobutane-1-carboxylate;benzyl 3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylate;benzyl 3-[(E)-3-oxobut-1-enyl]cyclobutane-1-carboxylate;benzyl 3-(3-oxobutyl)cyclobutane-1-carboxylate;1-dimethoxyphosphorylpropan-2-one;3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylic acid;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutane-1-carboxylic acid
PubChem CID157146323
Molecular FormulaC109H128N7O20P
Molecular Weight1887.23 g/mol
Exact Mass1885.90
IUPAC Name2-aminopyridine-3-carbaldehyde;benzyl 3-formylcyclobutane-1-carboxylate;benzyl 3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylate;benzyl 3-[(E)-3-oxobut-1-enyl]cyclobutane-1-carboxylate;benzyl 3-(3-oxobutyl)cyclobutane-1-carboxylate;1-dimethoxyphosphorylpropan-2-one;3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylic acid;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutane-1-carboxylic acid
SMILESCC(=O)/C=C/C1CC(C(=O)OCc2ccccc2)C1.CC(=O)CCC1CC(C(=O)OCc2ccccc2)C1.COP(=O)(CC(C)=O)OC.Nc1ncccc1C=O.O=C(O)C1CC(CCc2ccc3c(n2)CCCC3)C1.O=C(O)C1CC(CCc2ccc3cccnc3n2)C1.O=C(OCc1ccccc1)C1CC(CCc2ccc3cccnc3n2)C1.O=CC1CC(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C22H22N2O2.C16H21NO2.C16H20O3.C16H18O3.C15H16N2O2.C13H14O3.C6H6N2O.C5H11O4P/c25-22(26-15-16-5-2-1-3-6-16)19-13-17(14-19)8-10-20-11-9-18-7-4-12-23-21(18)24-20;18-16(19)13-9-11(10-13)5-7-14-8-6-12-3-1-2-4-15(12)17-14;2*1-12(17)7-8-14-9-15(10-14)16(18)19-11-13-5-3-2-4-6-13;18-15(19)12-8-10(9-12)3-5-13-6-4-11-2-1-7-16-14(11)17-13;14-8-11-6-12(7-11)13(15)16-9-10-4-2-1-3-5-10;7-6-5(4-9)2-1-3-8-6;1-5(6)4-10(7,8-2)9-3/h1-7,9,11-12,17,19H,8,10,13-15H2;6,8,11,13H,1-5,7,9-10H2,(H,18,19);2-6,14-15H,7-11H2,1H3;2-8,14-15H,9-11H2,1H3;1-2,4,6-7,10,12H,3,5,8-9H2,(H,18,19);1-5,8,11-12H,6-7,9H2;1-4H,(H2,7,8);4H2,1-3H3/b;;;8-7+;;;;
InChIKeyAKSYJGHPDLENNA-RBHHIYHHSA-N
XLogP19.53
TPSA404.04 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds34
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001887.23
LogP ≤ 519.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-aminopyridine-3-carbaldehyde;benzyl 3-formylcyclobutane-1-carboxylate;benzyl 3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylate;benzyl 3-[(E)-3-oxobut-1-enyl]cyclobutane-1-carboxylate;benzyl 3-(3-oxobutyl)cyclobutane-1-carboxylate;1-dimethoxyphosphorylpropan-2-one;3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylic acid;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-aminopyridine-3-carbaldehyde;benzyl 3-formylcyclobutane-1-carboxylate;benzyl 3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylate;benzyl 3-[(E)-3-oxobut-1-enyl]cyclobutane-1-carboxylate;benzyl 3-(3-oxobutyl)cyclobutane-1-carboxylate;1-dimethoxyphosphorylpropan-2-one;3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylic acid;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-aminopyridine-3-carbaldehyde;benzyl 3-formylcyclobutane-1-carboxylate;benzyl 3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylate;benzyl 3-[(E)-3-oxobut-1-enyl]cyclobutane-1-carboxylate;benzyl 3-(3-oxobutyl)cyclobutane-1-carboxylate;1-dimethoxyphosphorylpropan-2-one;3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylic acid;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutane-1-carboxylic acid (CID 157146323) is 2-aminopyridine-3-carbaldehyde;benzyl 3-formylcyclobutane-1-carboxylate;benzyl 3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylate;benzyl 3-[(E)-3-oxobut-1-enyl]cyclobutane-1-carboxylate;benzyl 3-(3-oxobutyl)cyclobutane-1-carboxylate;1-dimethoxyphosphorylpropan-2-one;3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylic acid;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-aminopyridine-3-carbaldehyde;benzyl 3-formylcyclobutane-1-carboxylate;benzyl 3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylate;benzyl 3-[(E)-3-oxobut-1-enyl]cyclobutane-1-carboxylate;benzyl 3-(3-oxobutyl)cyclobutane-1-carboxylate;1-dimethoxyphosphorylpropan-2-one;3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylic acid;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-aminopyridine-3-carbaldehyde;benzyl 3-formylcyclobutane-1-carboxylate;benzyl 3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylate;benzyl 3-[(E)-3-oxobut-1-enyl]cyclobutane-1-carboxylate;benzyl 3-(3-oxobutyl)cyclobutane-1-carboxylate;1-dimethoxyphosphorylpropan-2-one;3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylic acid;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutane-1-carboxylic acid is CC(=O)/C=C/C1CC(C(=O)OCc2ccccc2)C1.CC(=O)CCC1CC(C(=O)OCc2ccccc2)C1.COP(=O)(CC(C)=O)OC.Nc1ncccc1C=O.O=C(O)C1CC(CCc2ccc3c(n2)CCCC3)C1.O=C(O)C1CC(CCc2ccc3cccnc3n2)C1.O=C(OCc1ccccc1)C1CC(CCc2ccc3cccnc3n2)C1.O=CC1CC(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 2-aminopyridine-3-carbaldehyde;benzyl 3-formylcyclobutane-1-carboxylate;benzyl 3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylate;benzyl 3-[(E)-3-oxobut-1-enyl]cyclobutane-1-carboxylate;benzyl 3-(3-oxobutyl)cyclobutane-1-carboxylate;1-dimethoxyphosphorylpropan-2-one;3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylic acid;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutane-1-carboxylic acid?
The InChIKey is AKSYJGHPDLENNA-RBHHIYHHSA-N. The full InChI is InChI=1S/C22H22N2O2.C16H21NO2.C16H20O3.C16H18O3.C15H16N2O2.C13H14O3.C6H6N2O.C5H11O4P/c25-22(26-15-16-5-2-1-3-6-16)19-13-17(14-19)8-10-20-11-9-18-7-4-12-23-21(18)24-20;18-16(19)13-9-11(10-13)5-7-14-8-6-12-3-1-2-4-15(12)17-14;2*1-12(17)7-8-14-9-15(10-14)16(18)19-11-13-5-3-2-4-6-13;18-15(19)12-8-10(9-12)3-5-13-6-4-11-2-1-7-16-14(11)17-13;14-8-11-6-12(7-11)13(15)16-9-10-4-2-1-3-5-10;7-6-5(4-9)2-1-3-8-6;1-5(6)4-10(7,8-2)9-3/h1-7,9,11-12,17,19H,8,10,13-15H2;6,8,11,13H,1-5,7,9-10H2,(H,18,19);2-6,14-15H,7-11H2,1H3;2-8,14-15H,9-11H2,1H3;1-2,4,6-7,10,12H,3,5,8-9H2,(H,18,19);1-5,8,11-12H,6-7,9H2;1-4H,(H2,7,8);4H2,1-3H3/b;;;8-7+;;;;.
What are the key properties of 2-aminopyridine-3-carbaldehyde;benzyl 3-formylcyclobutane-1-carboxylate;benzyl 3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylate;benzyl 3-[(E)-3-oxobut-1-enyl]cyclobutane-1-carboxylate;benzyl 3-(3-oxobutyl)cyclobutane-1-carboxylate;1-dimethoxyphosphorylpropan-2-one;3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylic acid;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutane-1-carboxylic acid?
2-aminopyridine-3-carbaldehyde;benzyl 3-formylcyclobutane-1-carboxylate;benzyl 3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylate;benzyl 3-[(E)-3-oxobut-1-enyl]cyclobutane-1-carboxylate;benzyl 3-(3-oxobutyl)cyclobutane-1-carboxylate;1-dimethoxyphosphorylpropan-2-one;3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylic acid;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutane-1-carboxylic acid has a molecular weight of 1887.23 g/mol, XLogP of 19.53, 34 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopyridine-3-carbaldehyde;benzyl 3-formylcyclobutane-1-carboxylate;benzyl 3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylate;benzyl 3-[(E)-3-oxobut-1-enyl]cyclobutane-1-carboxylate;benzyl 3-(3-oxobutyl)cyclobutane-1-carboxylate;1-dimethoxyphosphorylpropan-2-one;3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutane-1-carboxylic acid;3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 157146323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).