tert-butyl (2R)-2-methylpiperazine-1-carboxylate;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]cyclopropane-1,1-dicarboxamide;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide

C87H116N16O9 — CID 158775853

About tert-butyl (2R)-2-methylpiperazine-1-carboxylate;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]cyclopropane-1,1-dicarboxamide;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide

tert-butyl (2R)-2-methylpiperazine-1-carboxylate;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]cyclopropane-1,1-dicarboxamide;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide (PubChem CID 158775853) has the molecular formula C87H116N16O9 and a molecular weight of 1529.99 g/mol. Its IUPAC name is tert-butyl (2R)-2-methylpiperazine-1-carboxylate;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]cyclopropane-1,1-dicarboxamide;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-methylpiperazine-1-carboxylate;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]cyclopropane-1,1-dicarboxamide;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 158775853
• Molecular Formula: C87H116N16O9
• Molecular Weight: 1529.99 g/mol
• Exact Mass: 1528.91
• IUPAC Name: tert-butyl (2R)-2-methylpiperazine-1-carboxylate;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]cyclopropane-1,1-dicarboxamide;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)C1(C(=O)NCc2ccc(C)c(-c3cccc(C=O)c3)c2)CC1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)C1(C(=O)NCc2ccc(C)c(-c3cccc(CN4CCN[C@H](C)C4)c3)c2)CC1.C[C@@H]1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C41H54N8O3.C36H42N6O4.C10H20N2O2/c1-5-36-34(37(46-32-12-18-52-19-13-32)35-24-45-49(6-2)38(35)47-36)23-44-40(51)41(14-15-41)39(50)43-22-29-11-10-27(3)33(21-29)31-9-7-8-30(20-31)26-48-17-16-42-28(4)25-48;1-4-31-29(32(40-27-11-15-46-16-12-27)30-21-39-42(5-2)33(30)41-31)20-38-35(45)36(13-14-36)34(44)37-19-24-10-9-23(3)28(18-24)26-8-6-7-25(17-26)22-43;1-8-7-11-5-6-12(8)9(13)14-10(2,3)4/h7-11,20-21,24,28,32,42H,5-6,12-19,22-23,25-26H2,1-4H3,(H,43,50)(H,44,51)(H,46,47);6-10,17-18,21-22,27H,4-5,11-16,19-20H2,1-3H3,(H,37,44)(H,38,45)(H,40,41);8,11H,5-7H2,1-4H3/t28-;;8-/m1.1/s1
• InChIKey: IQLQQDDVMPIYJS-OGSVMWBFSA-N
• XLogP: 11.41
• TPSA: 294.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1529.99
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-methylpiperazine-1-carboxylate;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]cyclopropane-1,1-dicarboxamide;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of tert-butyl (2R)-2-methylpiperazine-1-carboxylate;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]cyclopropane-1,1-dicarboxamide;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide (CID 158775853) is tert-butyl (2R)-2-methylpiperazine-1-carboxylate;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]cyclopropane-1,1-dicarboxamide;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for tert-butyl (2R)-2-methylpiperazine-1-carboxylate;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]cyclopropane-1,1-dicarboxamide;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for tert-butyl (2R)-2-methylpiperazine-1-carboxylate;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]cyclopropane-1,1-dicarboxamide;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)C1(C(=O)NCc2ccc(C)c(-c3cccc(C=O)c3)c2)CC1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)C1(C(=O)NCc2ccc(C)c(-c3cccc(CN4CCN[C@H](C)C4)c3)c2)CC1.C[C@@H]1CNCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-2-methylpiperazine-1-carboxylate;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]cyclopropane-1,1-dicarboxamide;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is IQLQQDDVMPIYJS-OGSVMWBFSA-N. The full InChI is InChI=1S/C41H54N8O3.C36H42N6O4.C10H20N2O2/c1-5-36-34(37(46-32-12-18-52-19-13-32)35-24-45-49(6-2)38(35)47-36)23-44-40(51)41(14-15-41)39(50)43-22-29-11-10-27(3)33(21-29)31-9-7-8-30(20-31)26-48-17-16-42-28(4)25-48;1-4-31-29(32(40-27-11-15-46-16-12-27)30-21-39-42(5-2)33(30)41-31)20-38-35(45)36(13-14-36)34(44)37-19-24-10-9-23(3)28(18-24)26-8-6-7-25(17-26)22-43;1-8-7-11-5-6-12(8)9(13)14-10(2,3)4/h7-11,20-21,24,28,32,42H,5-6,12-19,22-23,25-26H2,1-4H3,(H,43,50)(H,44,51)(H,46,47);6-10,17-18,21-22,27H,4-5,11-16,19-20H2,1-3H3,(H,37,44)(H,38,45)(H,40,41);8,11H,5-7H2,1-4H3/t28-;;8-/m1.1/s1.

What are the key properties of tert-butyl (2R)-2-methylpiperazine-1-carboxylate;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]cyclopropane-1,1-dicarboxamide;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide?

tert-butyl (2R)-2-methylpiperazine-1-carboxylate;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]cyclopropane-1,1-dicarboxamide;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 1529.99 g/mol, XLogP of 11.41, 25 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-methylpiperazine-1-carboxylate;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]cyclopropane-1,1-dicarboxamide;1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 158775853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).