1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-2,3-dihydroindole-5-carboxamide;tert-butyl N-[[1-(7-iodo-5H-pyrrolo[3,4-b]pyrazin-3-yl)-4-methylpiperidin-4-yl]methyl]carbamate;1-[3-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-2,3-dihydroindole-5-carboxylic acid

C68H89IN18O7 — CID 161206921

About 1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-2,3-dihydroindole-5-carboxamide;tert-butyl N-[[1-(7-iodo-5H-pyrrolo[3,4-b]pyrazin-3-yl)-4-methylpiperidin-4-yl]methyl]carbamate;1-[3-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-2,3-dihydroindole-5-carboxylic acid

1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-2,3-dihydroindole-5-carboxamide;tert-butyl N-[[1-(7-iodo-5H-pyrrolo[3,4-b]pyrazin-3-yl)-4-methylpiperidin-4-yl]methyl]carbamate;1-[3-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-2,3-dihydroindole-5-carboxylic acid (PubChem CID 161206921) has the molecular formula C68H89IN18O7 and a molecular weight of 1397.48 g/mol. Its IUPAC name is 1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-2,3-dihydroindole-5-carboxamide;tert-butyl N-[[1-(7-iodo-5H-pyrrolo[3,4-b]pyrazin-3-yl)-4-methylpiperidin-4-yl]methyl]carbamate;1-[3-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-2,3-dihydroindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-2,3-dihydroindole-5-carboxamide;tert-butyl N-[[1-(7-iodo-5H-pyrrolo[3,4-b]pyrazin-3-yl)-4-methylpiperidin-4-yl]methyl]carbamate;1-[3-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-2,3-dihydroindole-5-carboxylic acid
• PubChem CID: 161206921
• Molecular Formula: C68H89IN18O7
• Molecular Weight: 1397.48 g/mol
• Exact Mass: 1396.62
• IUPAC Name: 1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-2,3-dihydroindole-5-carboxamide;tert-butyl N-[[1-(7-iodo-5H-pyrrolo[3,4-b]pyrazin-3-yl)-4-methylpiperidin-4-yl]methyl]carbamate;1-[3-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-2,3-dihydroindole-5-carboxylic acid
• SMILES: CC1(CNC(=O)OC(C)(C)C)CCN(c2cnc3c(n2)CN=C3I)CC1.CC1(CNC(=O)OC(C)(C)C)CCN(c2cnc3c(n2)CN=C3N2CCc3cc(C(=O)O)ccc32)CC1.CNC(=O)c1ccc2c(c1)CCN2C1=NCc2nc(N3CCC(C)(CN)CC3)cnc21
• InChI: InChI=1S/C27H34N6O4.C23H29N7O.C18H26IN5O2/c1-26(2,3)37-25(36)30-16-27(4)8-11-32(12-9-27)21-15-28-22-19(31-21)14-29-23(22)33-10-7-17-13-18(24(34)35)5-6-20(17)33;1-23(14-24)6-9-29(10-7-23)19-13-26-20-17(28-19)12-27-21(20)30-8-5-15-11-16(22(31)25-2)3-4-18(15)30;1-17(2,3)26-16(25)22-11-18(4)5-7-24(8-6-18)13-10-20-14-12(23-13)9-21-15(14)19/h5-6,13,15H,7-12,14,16H2,1-4H3,(H,30,36)(H,34,35);3-4,11,13H,5-10,12,14,24H2,1-2H3,(H,25,31);10H,5-9,11H2,1-4H3,(H,22,25)
• InChIKey: UVSLDXBJVBQBQR-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 299.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1397.48
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-2,3-dihydroindole-5-carboxamide;tert-butyl N-[[1-(7-iodo-5H-pyrrolo[3,4-b]pyrazin-3-yl)-4-methylpiperidin-4-yl]methyl]carbamate;1-[3-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-2,3-dihydroindole-5-carboxylic acid?

The IUPAC name of 1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-2,3-dihydroindole-5-carboxamide;tert-butyl N-[[1-(7-iodo-5H-pyrrolo[3,4-b]pyrazin-3-yl)-4-methylpiperidin-4-yl]methyl]carbamate;1-[3-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-2,3-dihydroindole-5-carboxylic acid (CID 161206921) is 1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-2,3-dihydroindole-5-carboxamide;tert-butyl N-[[1-(7-iodo-5H-pyrrolo[3,4-b]pyrazin-3-yl)-4-methylpiperidin-4-yl]methyl]carbamate;1-[3-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-2,3-dihydroindole-5-carboxylic acid.

What is the SMILES notation for 1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-2,3-dihydroindole-5-carboxamide;tert-butyl N-[[1-(7-iodo-5H-pyrrolo[3,4-b]pyrazin-3-yl)-4-methylpiperidin-4-yl]methyl]carbamate;1-[3-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-2,3-dihydroindole-5-carboxylic acid?

The canonical SMILES for 1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-2,3-dihydroindole-5-carboxamide;tert-butyl N-[[1-(7-iodo-5H-pyrrolo[3,4-b]pyrazin-3-yl)-4-methylpiperidin-4-yl]methyl]carbamate;1-[3-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-2,3-dihydroindole-5-carboxylic acid is CC1(CNC(=O)OC(C)(C)C)CCN(c2cnc3c(n2)CN=C3I)CC1.CC1(CNC(=O)OC(C)(C)C)CCN(c2cnc3c(n2)CN=C3N2CCc3cc(C(=O)O)ccc32)CC1.CNC(=O)c1ccc2c(c1)CCN2C1=NCc2nc(N3CCC(C)(CN)CC3)cnc21.

What is the InChIKey of 1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-2,3-dihydroindole-5-carboxamide;tert-butyl N-[[1-(7-iodo-5H-pyrrolo[3,4-b]pyrazin-3-yl)-4-methylpiperidin-4-yl]methyl]carbamate;1-[3-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-2,3-dihydroindole-5-carboxylic acid?

The InChIKey is UVSLDXBJVBQBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4.C23H29N7O.C18H26IN5O2/c1-26(2,3)37-25(36)30-16-27(4)8-11-32(12-9-27)21-15-28-22-19(31-21)14-29-23(22)33-10-7-17-13-18(24(34)35)5-6-20(17)33;1-23(14-24)6-9-29(10-7-23)19-13-26-20-17(28-19)12-27-21(20)30-8-5-15-11-16(22(31)25-2)3-4-18(15)30;1-17(2,3)26-16(25)22-11-18(4)5-7-24(8-6-18)13-10-20-14-12(23-13)9-21-15(14)19/h5-6,13,15H,7-12,14,16H2,1-4H3,(H,30,36)(H,34,35);3-4,11,13H,5-10,12,14,24H2,1-2H3,(H,25,31);10H,5-9,11H2,1-4H3,(H,22,25).

What are the key properties of 1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-2,3-dihydroindole-5-carboxamide;tert-butyl N-[[1-(7-iodo-5H-pyrrolo[3,4-b]pyrazin-3-yl)-4-methylpiperidin-4-yl]methyl]carbamate;1-[3-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-2,3-dihydroindole-5-carboxylic acid?

1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-2,3-dihydroindole-5-carboxamide;tert-butyl N-[[1-(7-iodo-5H-pyrrolo[3,4-b]pyrazin-3-yl)-4-methylpiperidin-4-yl]methyl]carbamate;1-[3-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-2,3-dihydroindole-5-carboxylic acid has a molecular weight of 1397.48 g/mol, XLogP of 8.66, 10 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-2,3-dihydroindole-5-carboxamide;tert-butyl N-[[1-(7-iodo-5H-pyrrolo[3,4-b]pyrazin-3-yl)-4-methylpiperidin-4-yl]methyl]carbamate;1-[3-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-2,3-dihydroindole-5-carboxylic acid is sourced from PubChem (CID 161206921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).