5-amino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;5,6-diamino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3H-isoindol-1-one

C84H100Cl3N19O11 — CID 158224989

About 5-amino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;5,6-diamino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3H-isoindol-1-one

5-amino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;5,6-diamino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3H-isoindol-1-one (PubChem CID 158224989) has the molecular formula C84H100Cl3N19O11 and a molecular weight of 1658.20 g/mol. Its IUPAC name is 5-amino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;5,6-diamino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-amino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;5,6-diamino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3H-isoindol-1-one
• PubChem CID: 158224989
• Molecular Formula: C84H100Cl3N19O11
• Molecular Weight: 1658.20 g/mol
• Exact Mass: 1655.69
• IUPAC Name: 5-amino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;5,6-diamino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3H-isoindol-1-one
• SMILES: CC(CN1CCCC1)CN1C(=O)c2cc(N)c([N+](=O)[O-])cc2C1=O.CC(CN1CCCC1)CN1Cc2cc(N)c(N)cc2C1=O.CC(CN1CCCC1)CN1Cc2cc3[nH]c(-c4c(Cl)cc[nH]c4=O)nc3cc2C1=O.COc1nccc(Cl)c1-c1nc2cc3c(cc2[nH]1)CN(CC(C)CN1CCCC1)C3=O.COc1nccc(Cl)c1C=O
• InChI: InChI=1S/C23H26ClN5O2.C22H24ClN5O2.C16H20N4O4.C16H24N4O.C7H6ClNO2/c1-14(11-28-7-3-4-8-28)12-29-13-15-9-18-19(10-16(15)23(29)30)27-21(26-18)20-17(24)5-6-25-22(20)31-2;1-13(10-27-6-2-3-7-27)11-28-12-14-8-17-18(9-15(14)22(28)30)26-20(25-17)19-16(23)4-5-24-21(19)29;1-10(8-18-4-2-3-5-18)9-19-15(21)11-6-13(17)14(20(23)24)7-12(11)16(19)22;1-11(8-19-4-2-3-5-19)9-20-10-12-6-14(17)15(18)7-13(12)16(20)21;1-11-7-5(4-10)6(8)2-3-9-7/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3,(H,26,27);4-5,8-9,13H,2-3,6-7,10-12H2,1H3,(H,24,29)(H,25,26);6-7,10H,2-5,8-9,17H2,1H3;6-7,11H,2-5,8-10,17-18H2,1H3;2-4H,1H3
• InChIKey: GDRMTBFNGVNXOV-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 384.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1658.20
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;5,6-diamino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3H-isoindol-1-one?

The IUPAC name of 5-amino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;5,6-diamino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3H-isoindol-1-one (CID 158224989) is 5-amino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;5,6-diamino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3H-isoindol-1-one.

What is the SMILES notation for 5-amino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;5,6-diamino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3H-isoindol-1-one?

The canonical SMILES for 5-amino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;5,6-diamino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3H-isoindol-1-one is CC(CN1CCCC1)CN1C(=O)c2cc(N)c([N+](=O)[O-])cc2C1=O.CC(CN1CCCC1)CN1Cc2cc(N)c(N)cc2C1=O.CC(CN1CCCC1)CN1Cc2cc3[nH]c(-c4c(Cl)cc[nH]c4=O)nc3cc2C1=O.COc1nccc(Cl)c1-c1nc2cc3c(cc2[nH]1)CN(CC(C)CN1CCCC1)C3=O.COc1nccc(Cl)c1C=O.

What is the InChIKey of 5-amino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;5,6-diamino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3H-isoindol-1-one?

The InChIKey is GDRMTBFNGVNXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2.C22H24ClN5O2.C16H20N4O4.C16H24N4O.C7H6ClNO2/c1-14(11-28-7-3-4-8-28)12-29-13-15-9-18-19(10-16(15)23(29)30)27-21(26-18)20-17(24)5-6-25-22(20)31-2;1-13(10-27-6-2-3-7-27)11-28-12-14-8-17-18(9-15(14)22(28)30)26-20(25-17)19-16(23)4-5-24-21(19)29;1-10(8-18-4-2-3-5-18)9-19-15(21)11-6-13(17)14(20(23)24)7-12(11)16(19)22;1-11(8-19-4-2-3-5-19)9-20-10-12-6-14(17)15(18)7-13(12)16(20)21;1-11-7-5(4-10)6(8)2-3-9-7/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3,(H,26,27);4-5,8-9,13H,2-3,6-7,10-12H2,1H3,(H,24,29)(H,25,26);6-7,10H,2-5,8-9,17H2,1H3;6-7,11H,2-5,8-10,17-18H2,1H3;2-4H,1H3.

What are the key properties of 5-amino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;5,6-diamino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3H-isoindol-1-one?

5-amino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;5,6-diamino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3H-isoindol-1-one has a molecular weight of 1658.20 g/mol, XLogP of 11.83, 22 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(2-methyl-3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;5,6-diamino-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3H-isoindol-1-one is sourced from PubChem (CID 158224989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).