N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2-aminoethoxy)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-[2-aminoethyl(methyl)amino]-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide

C115H127N39O21 — CID 157221445

About N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2-aminoethoxy)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-[2-aminoethyl(methyl)amino]-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide

N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2-aminoethoxy)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-[2-aminoethyl(methyl)amino]-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 157221445) has the molecular formula C115H127N39O21 and a molecular weight of 2391.53 g/mol. Its IUPAC name is N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2-aminoethoxy)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-[2-aminoethyl(methyl)amino]-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2-aminoethoxy)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-[2-aminoethyl(methyl)amino]-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide
• PubChem CID: 157221445
• Molecular Formula: C115H127N39O21
• Molecular Weight: 2391.53 g/mol
• Exact Mass: 2390.01
• IUPAC Name: N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2-aminoethoxy)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-[2-aminoethyl(methyl)amino]-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide
• SMILES: COc1cc2c(cc1OC)C(=O)N(c1n[nH]c(C(=O)Nc3cnccc3N(C)CCN)n1)C2.COc1cc2c(cc1OC)C(=O)N(c1n[nH]c(C(=O)Nc3cnccc3N3CC4(CCNCC4)C3)n1)C2.COc1cc2c(cc1OC)C(=O)N(c1n[nH]c(C(=O)Nc3cnccc3N3CC4CNCC4C3)n1)C2.COc1cc2c(cc1OC)C(=O)N(c1n[nH]c(C(=O)Nc3cnccc3N3CCC4(CC3)CNC4)n1)C2.COc1cc2c(cc1OC)C(=O)N(c1n[nH]c(C(=O)Nc3cnccc3OCCN)n1)C2
• InChI: InChI=1S/2C25H28N8O4.C24H26N8O4.C21H24N8O4.C20H21N7O5/c1-36-19-9-15-12-33(23(35)16(15)10-20(19)37-2)24-29-21(30-31-24)22(34)28-17-11-27-6-3-18(17)32-13-25(14-32)4-7-26-8-5-25;1-36-19-9-15-12-33(23(35)16(15)10-20(19)37-2)24-29-21(30-31-24)22(34)28-17-11-26-6-3-18(17)32-7-4-25(5-8-32)13-27-14-25;1-35-19-5-13-12-32(23(34)16(13)6-20(19)36-2)24-28-21(29-30-24)22(33)27-17-9-25-4-3-18(17)31-10-14-7-26-8-15(14)11-31;1-28(7-5-22)15-4-6-23-10-14(15)24-19(30)18-25-21(27-26-18)29-11-12-8-16(32-2)17(33-3)9-13(12)20(29)31;1-30-15-7-11-10-27(19(29)12(11)8-16(15)31-2)20-24-17(25-26-20)18(28)23-13-9-22-5-3-14(13)32-6-4-21/h3,6,9-11,26H,4-5,7-8,12-14H2,1-2H3,(H,28,34)(H,29,30,31);3,6,9-11,27H,4-5,7-8,12-14H2,1-2H3,(H,28,34)(H,29,30,31);3-6,9,14-15,26H,7-8,10-12H2,1-2H3,(H,27,33)(H,28,29,30);4,6,8-10H,5,7,11,22H2,1-3H3,(H,24,30)(H,25,26,27);3,5,7-9H,4,6,10,21H2,1-2H3,(H,23,28)(H,24,25,26)
• InChIKey: ATASDKBTWFMJRR-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 721.97 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 45
• Rotatable Bonds: 34
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2391.53
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2-aminoethoxy)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-[2-aminoethyl(methyl)amino]-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide?

The IUPAC name of N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2-aminoethoxy)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-[2-aminoethyl(methyl)amino]-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide (CID 157221445) is N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2-aminoethoxy)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-[2-aminoethyl(methyl)amino]-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide.

What is the SMILES notation for N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2-aminoethoxy)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-[2-aminoethyl(methyl)amino]-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide?

The canonical SMILES for N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2-aminoethoxy)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-[2-aminoethyl(methyl)amino]-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide is COc1cc2c(cc1OC)C(=O)N(c1n[nH]c(C(=O)Nc3cnccc3N(C)CCN)n1)C2.COc1cc2c(cc1OC)C(=O)N(c1n[nH]c(C(=O)Nc3cnccc3N3CC4(CCNCC4)C3)n1)C2.COc1cc2c(cc1OC)C(=O)N(c1n[nH]c(C(=O)Nc3cnccc3N3CC4CNCC4C3)n1)C2.COc1cc2c(cc1OC)C(=O)N(c1n[nH]c(C(=O)Nc3cnccc3N3CCC4(CC3)CNC4)n1)C2.COc1cc2c(cc1OC)C(=O)N(c1n[nH]c(C(=O)Nc3cnccc3OCCN)n1)C2.

What is the InChIKey of N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2-aminoethoxy)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-[2-aminoethyl(methyl)amino]-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide?

The InChIKey is ATASDKBTWFMJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H28N8O4.C24H26N8O4.C21H24N8O4.C20H21N7O5/c1-36-19-9-15-12-33(23(35)16(15)10-20(19)37-2)24-29-21(30-31-24)22(34)28-17-11-27-6-3-18(17)32-13-25(14-32)4-7-26-8-5-25;1-36-19-9-15-12-33(23(35)16(15)10-20(19)37-2)24-29-21(30-31-24)22(34)28-17-11-26-6-3-18(17)32-7-4-25(5-8-32)13-27-14-25;1-35-19-5-13-12-32(23(34)16(13)6-20(19)36-2)24-28-21(29-30-24)22(33)27-17-9-25-4-3-18(17)31-10-14-7-26-8-15(14)11-31;1-28(7-5-22)15-4-6-23-10-14(15)24-19(30)18-25-21(27-26-18)29-11-12-8-16(32-2)17(33-3)9-13(12)20(29)31;1-30-15-7-11-10-27(19(29)12(11)8-16(15)31-2)20-24-17(25-26-20)18(28)23-13-9-22-5-3-14(13)32-6-4-21/h3,6,9-11,26H,4-5,7-8,12-14H2,1-2H3,(H,28,34)(H,29,30,31);3,6,9-11,27H,4-5,7-8,12-14H2,1-2H3,(H,28,34)(H,29,30,31);3-6,9,14-15,26H,7-8,10-12H2,1-2H3,(H,27,33)(H,28,29,30);4,6,8-10H,5,7,11,22H2,1-3H3,(H,24,30)(H,25,26,27);3,5,7-9H,4,6,10,21H2,1-2H3,(H,23,28)(H,24,25,26).

What are the key properties of N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2-aminoethoxy)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-[2-aminoethyl(methyl)amino]-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide?

N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2-aminoethoxy)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-[2-aminoethyl(methyl)amino]-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 2391.53 g/mol, XLogP of 6.92, 34 rotatable bonds, 15 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2-aminoethoxy)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-[2-aminoethyl(methyl)amino]-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-3-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 157221445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).