1-N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]benzene-1,3-dicarboxamide

C83H94N14O9 — CID 87234532

About 1-N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]benzene-1,3-dicarboxamide

1-N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]benzene-1,3-dicarboxamide (PubChem CID 87234532) has the molecular formula C83H94N14O9 and a molecular weight of 1431.75 g/mol. Its IUPAC name is 1-N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]benzene-1,3-dicarboxamide
• PubChem CID: 87234532
• Molecular Formula: C83H94N14O9
• Molecular Weight: 1431.75 g/mol
• Exact Mass: 1430.73
• IUPAC Name: 1-N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]benzene-1,3-dicarboxamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(OC)c(-c2cccc(C=O)c2)c1)C(=O)c1cccc(C(N)=O)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(OC)c(-c3cccc(CN4C[C@@H]5C[C@H]4CN5)c3)c2)c1
• InChI: InChI=1S/C44H52N8O4.C39H42N6O5/c1-4-39-37(41(49-33-14-16-56-17-15-33)38-25-48-52(5-2)42(38)50-39)24-47-44(54)32-11-7-10-31(20-32)43(53)46-22-28-12-13-40(55-3)36(19-28)30-9-6-8-29(18-30)26-51-27-34-21-35(51)23-45-34;1-4-34-33(36(42-30-14-16-50-17-15-30)32-21-41-45(5-2)38(32)43-34)23-44(39(48)29-11-7-10-28(20-29)37(40)47)22-25-12-13-35(49-3)31(19-25)27-9-6-8-26(18-27)24-46/h6-13,18-20,25,33-35,45H,4-5,14-17,21-24,26-27H2,1-3H3,(H,46,53)(H,47,54)(H,49,50);6-13,18-21,24,30H,4-5,14-17,22-23H2,1-3H3,(H2,40,47)(H,42,43)/t34-,35-;/m0./s1
• InChIKey: HVVYUYIVDHPZEQ-WDAFUDAASA-N
• XLogP: 11.72
• TPSA: 276.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1431.75
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]benzene-1,3-dicarboxamide (CID 87234532) is 1-N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]benzene-1,3-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(OC)c(-c2cccc(C=O)c2)c1)C(=O)c1cccc(C(N)=O)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(OC)c(-c3cccc(CN4C[C@@H]5C[C@H]4CN5)c3)c2)c1.

What is the InChIKey of 1-N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]benzene-1,3-dicarboxamide?

The InChIKey is HVVYUYIVDHPZEQ-WDAFUDAASA-N. The full InChI is InChI=1S/C44H52N8O4.C39H42N6O5/c1-4-39-37(41(49-33-14-16-56-17-15-33)38-25-48-52(5-2)42(38)50-39)24-47-44(54)32-11-7-10-31(20-32)43(53)46-22-28-12-13-40(55-3)36(19-28)30-9-6-8-29(18-30)26-51-27-34-21-35(51)23-45-34;1-4-34-33(36(42-30-14-16-50-17-15-30)32-21-41-45(5-2)38(32)43-34)23-44(39(48)29-11-7-10-28(20-29)37(40)47)22-25-12-13-35(49-3)31(19-25)27-9-6-8-26(18-27)24-46/h6-13,18-20,25,33-35,45H,4-5,14-17,21-24,26-27H2,1-3H3,(H,46,53)(H,47,54)(H,49,50);6-13,18-21,24,30H,4-5,14-17,22-23H2,1-3H3,(H2,40,47)(H,42,43)/t34-,35-;/m0./s1.

What are the key properties of 1-N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]benzene-1,3-dicarboxamide?

1-N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]benzene-1,3-dicarboxamide has a molecular weight of 1431.75 g/mol, XLogP of 11.72, 27 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[3-(3-formylphenyl)-4-methoxyphenyl]methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 87234532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).