4-aminobutanoic acid;4-tert-butyl-1-sulfanylidene-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane;7-chloro-1-methyl-5-phenyl-5a,9a-dihydro-3H-1,4-benzodiazepin-2-one;[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide;(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

C110H113Cl2F3N19O18PS — CID 159210847

About 4-aminobutanoic acid;4-tert-butyl-1-sulfanylidene-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane;7-chloro-1-methyl-5-phenyl-5a,9a-dihydro-3H-1,4-benzodiazepin-2-one;[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide;(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

4-aminobutanoic acid;4-tert-butyl-1-sulfanylidene-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane;7-chloro-1-methyl-5-phenyl-5a,9a-dihydro-3H-1,4-benzodiazepin-2-one;[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide;(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 159210847) has the molecular formula C110H113Cl2F3N19O18PS and a molecular weight of 2180.17 g/mol. Its IUPAC name is 4-aminobutanoic acid;4-tert-butyl-1-sulfanylidene-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane;7-chloro-1-methyl-5-phenyl-5a,9a-dihydro-3H-1,4-benzodiazepin-2-one;[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide;(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

• Compound Name: 4-aminobutanoic acid;4-tert-butyl-1-sulfanylidene-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane;7-chloro-1-methyl-5-phenyl-5a,9a-dihydro-3H-1,4-benzodiazepin-2-one;[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide;(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
• PubChem CID: 159210847
• Molecular Formula: C110H113Cl2F3N19O18PS
• Molecular Weight: 2180.17 g/mol
• Exact Mass: 2177.73
• IUPAC Name: 4-aminobutanoic acid;4-tert-butyl-1-sulfanylidene-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane;7-chloro-1-methyl-5-phenyl-5a,9a-dihydro-3H-1,4-benzodiazepin-2-one;[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide;(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
• SMILES: CC(C)(C)C12COP(=S)(OC1)OC2.CN1C(=O)CN=C(c2ccccc2)C2C=C(Cl)C=CC21.CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3.COC(=O)c1cc2c(cn1)[nH]c1ccccc12.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1nnc2ccc(-c3cccc(C(F)(F)F)c3)nn12.NCCCC(=O)O
• InChI: InChI=1S/C20H17NO6.C19H21N3O.C17H17ClN6O3.C16H15ClN2O.C13H9F3N4.C13H10N2O2.C8H15O3PS.C4H9NO2/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18;1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12;1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11;1-8-17-18-12-6-5-11(19-20(8)12)9-3-2-4-10(7-9)13(14,15)16;1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11;1-7(2,3)8-4-9-12(13,10-5-8)11-6-8;5-3-1-2-4(6)7/h2-3,6-7,17-18H,4-5,8-9H2,1H3;5-10,12H,11H2,1-4H3;2-5,10,16H,6-9H2,1H3;2-9,13-14H,10H2,1H3;2-7H,1H3;2-7,15H,1H3;4-6H2,1-3H3;1-3,5H2,(H,6,7)/t17-,18+;;;;;;;/m0......./s1
• InChIKey: KQLZRDFQTGAVQS-JSLBLXOMSA-N
• XLogP: 17.78
• TPSA: 417.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 12
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2180.17
LogP ≤ 5	17.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-aminobutanoic acid;4-tert-butyl-1-sulfanylidene-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane;7-chloro-1-methyl-5-phenyl-5a,9a-dihydro-3H-1,4-benzodiazepin-2-one;[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide;(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?

The IUPAC name of 4-aminobutanoic acid;4-tert-butyl-1-sulfanylidene-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane;7-chloro-1-methyl-5-phenyl-5a,9a-dihydro-3H-1,4-benzodiazepin-2-one;[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide;(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 159210847) is 4-aminobutanoic acid;4-tert-butyl-1-sulfanylidene-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane;7-chloro-1-methyl-5-phenyl-5a,9a-dihydro-3H-1,4-benzodiazepin-2-one;[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide;(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.

What is the SMILES notation for 4-aminobutanoic acid;4-tert-butyl-1-sulfanylidene-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane;7-chloro-1-methyl-5-phenyl-5a,9a-dihydro-3H-1,4-benzodiazepin-2-one;[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide;(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?

The canonical SMILES for 4-aminobutanoic acid;4-tert-butyl-1-sulfanylidene-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane;7-chloro-1-methyl-5-phenyl-5a,9a-dihydro-3H-1,4-benzodiazepin-2-one;[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide;(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is CC(C)(C)C12COP(=S)(OC1)OC2.CN1C(=O)CN=C(c2ccccc2)C2C=C(Cl)C=CC21.CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3.COC(=O)c1cc2c(cn1)[nH]c1ccccc12.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1nnc2ccc(-c3cccc(C(F)(F)F)c3)nn12.NCCCC(=O)O.

What is the InChIKey of 4-aminobutanoic acid;4-tert-butyl-1-sulfanylidene-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane;7-chloro-1-methyl-5-phenyl-5a,9a-dihydro-3H-1,4-benzodiazepin-2-one;[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide;(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?

The InChIKey is KQLZRDFQTGAVQS-JSLBLXOMSA-N. The full InChI is InChI=1S/C20H17NO6.C19H21N3O.C17H17ClN6O3.C16H15ClN2O.C13H9F3N4.C13H10N2O2.C8H15O3PS.C4H9NO2/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18;1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12;1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11;1-8-17-18-12-6-5-11(19-20(8)12)9-3-2-4-10(7-9)13(14,15)16;1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11;1-7(2,3)8-4-9-12(13,10-5-8)11-6-8;5-3-1-2-4(6)7/h2-3,6-7,17-18H,4-5,8-9H2,1H3;5-10,12H,11H2,1-4H3;2-5,10,16H,6-9H2,1H3;2-9,13-14H,10H2,1H3;2-7H,1H3;2-7,15H,1H3;4-6H2,1-3H3;1-3,5H2,(H,6,7)/t17-,18+;;;;;;;/m0......./s1.

What are the key properties of 4-aminobutanoic acid;4-tert-butyl-1-sulfanylidene-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane;7-chloro-1-methyl-5-phenyl-5a,9a-dihydro-3H-1,4-benzodiazepin-2-one;[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide;(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?

4-aminobutanoic acid;4-tert-butyl-1-sulfanylidene-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane;7-chloro-1-methyl-5-phenyl-5a,9a-dihydro-3H-1,4-benzodiazepin-2-one;[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide;(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 2180.17 g/mol, XLogP of 17.78, 12 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-aminobutanoic acid;4-tert-butyl-1-sulfanylidene-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane;7-chloro-1-methyl-5-phenyl-5a,9a-dihydro-3H-1,4-benzodiazepin-2-one;[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide;(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 159210847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).