tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-7-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phenylmethanamine

C94H104BBrCl2N18O10 — CID 162017226

About tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-7-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phenylmethanamine

tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-7-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phenylmethanamine (PubChem CID 162017226) has the molecular formula C94H104BBrCl2N18O10 and a molecular weight of 1807.60 g/mol. Its IUPAC name is tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-7-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phenylmethanamine.

Molecular Properties

• Compound Name: tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-7-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phenylmethanamine
• PubChem CID: 162017226
• Molecular Formula: C94H104BBrCl2N18O10
• Molecular Weight: 1807.60 g/mol
• Exact Mass: 1804.68
• IUPAC Name: tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-7-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phenylmethanamine
• SMILES: CC(C)(C)OC(=O)N1Cc2c(Cl)ncc(Br)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(Cl)ncc(NCc3ccccc3)c2C1=O.Cn1ccc2c(-c3ncc(N)c4c3CNC4)ccnc21.Cn1ccc2c(-c3ncc(NCc4ccccc4)c4c3CN(C(=O)OC(C)(C)C)C4)ccnc21.Cn1ccc2c(B3OC(C)(C)C(C)(C)O3)ccnc21.NCc1ccccc1
• InChI: InChI=1S/C27H29N5O2.C19H20ClN3O3.C15H15N5.C14H19BN2O2.C12H12BrClN2O3.C7H9N/c1-27(2,3)34-26(33)32-16-21-22(17-32)24(19-10-12-28-25-20(19)11-13-31(25)4)30-15-23(21)29-14-18-8-6-5-7-9-18;1-19(2,3)26-18(25)23-11-13-15(17(23)24)14(10-22-16(13)20)21-9-12-7-5-4-6-8-12;1-20-5-3-10-9(2-4-18-15(10)20)14-12-7-17-6-11(12)13(16)8-19-14;1-13(2)14(3,4)19-15(18-13)11-6-8-16-12-10(11)7-9-17(12)5;1-12(2,3)19-11(18)16-5-6-8(10(16)17)7(13)4-15-9(6)14;8-6-7-4-2-1-3-5-7/h5-13,15,29H,14,16-17H2,1-4H3;4-8,10,21H,9,11H2,1-3H3;2-5,8,17H,6-7,16H2,1H3;6-9H,1-5H3;4H,5H2,1-3H3;1-5H,6,8H2
• InChIKey: YUGPOTKFFCDLAD-UHFFFAOYSA-N
• XLogP: 17.96
• TPSA: 334.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 10
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1807.60
LogP ≤ 5	17.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-7-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phenylmethanamine?

The IUPAC name of tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-7-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phenylmethanamine (CID 162017226) is tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-7-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phenylmethanamine.

What is the SMILES notation for tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-7-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phenylmethanamine?

The canonical SMILES for tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-7-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phenylmethanamine is CC(C)(C)OC(=O)N1Cc2c(Cl)ncc(Br)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(Cl)ncc(NCc3ccccc3)c2C1=O.Cn1ccc2c(-c3ncc(N)c4c3CNC4)ccnc21.Cn1ccc2c(-c3ncc(NCc4ccccc4)c4c3CN(C(=O)OC(C)(C)C)C4)ccnc21.Cn1ccc2c(B3OC(C)(C)C(C)(C)O3)ccnc21.NCc1ccccc1.

What is the InChIKey of tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-7-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phenylmethanamine?

The InChIKey is YUGPOTKFFCDLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2.C19H20ClN3O3.C15H15N5.C14H19BN2O2.C12H12BrClN2O3.C7H9N/c1-27(2,3)34-26(33)32-16-21-22(17-32)24(19-10-12-28-25-20(19)11-13-31(25)4)30-15-23(21)29-14-18-8-6-5-7-9-18;1-19(2,3)26-18(25)23-11-13-15(17(23)24)14(10-22-16(13)20)21-9-12-7-5-4-6-8-12;1-20-5-3-10-9(2-4-18-15(10)20)14-12-7-17-6-11(12)13(16)8-19-14;1-13(2)14(3,4)19-15(18-13)11-6-8-16-12-10(11)7-9-17(12)5;1-12(2,3)19-11(18)16-5-6-8(10(16)17)7(13)4-15-9(6)14;8-6-7-4-2-1-3-5-7/h5-13,15,29H,14,16-17H2,1-4H3;4-8,10,21H,9,11H2,1-3H3;2-5,8,17H,6-7,16H2,1H3;6-9H,1-5H3;4H,5H2,1-3H3;1-5H,6,8H2.

What are the key properties of tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-7-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phenylmethanamine?

tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-7-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phenylmethanamine has a molecular weight of 1807.60 g/mol, XLogP of 17.96, 10 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-7-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;phenylmethanamine is sourced from PubChem (CID 162017226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).