1-N-[[5-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2-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]-1-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]benzene-1,3-dicarboxamide

C83H94N14O9 — CID 87234908

About 1-N-[[5-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2-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]-1-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]benzene-1,3-dicarboxamide

1-N-[[5-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2-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]-1-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]benzene-1,3-dicarboxamide (PubChem CID 87234908) has the molecular formula C83H94N14O9 and a molecular weight of 1431.75 g/mol. Its IUPAC name is 1-N-[[5-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2-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]-1-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[[5-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2-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]-1-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]benzene-1,3-dicarboxamide
• PubChem CID: 87234908
• Molecular Formula: C83H94N14O9
• Molecular Weight: 1431.75 g/mol
• Exact Mass: 1430.73
• IUPAC Name: 1-N-[[5-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2-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]-1-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]benzene-1,3-dicarboxamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2cc(-c3cccc(C=O)c3)ccc2OC)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2cc(-c3cccc(CN4C[C@@H]5C[C@H]4CN5)c3)ccc2OC)c1
• InChI: InChI=1S/C44H52N8O4.C39H42N6O5/c1-4-39-37(41(49-34-14-16-56-17-15-34)38-25-48-52(5-2)42(38)50-39)24-47-44(54)32-11-7-10-31(20-32)43(53)46-22-33-19-30(12-13-40(33)55-3)29-9-6-8-28(18-29)26-51-27-35-21-36(51)23-45-35;1-4-34-32(36(43-31-14-16-50-17-15-31)33-23-42-45(5-2)37(33)44-34)22-41-39(48)29-11-7-10-28(20-29)38(47)40-21-30-19-27(12-13-35(30)49-3)26-9-6-8-25(18-26)24-46/h6-13,18-20,25,34-36,45H,4-5,14-17,21-24,26-27H2,1-3H3,(H,46,53)(H,47,54)(H,49,50);6-13,18-20,23-24,31H,4-5,14-17,21-22H2,1-3H3,(H,40,47)(H,41,48)(H,43,44)/t35-,36-;/m0./s1
• InChIKey: UCPJDVHURNOWHG-AIHXPYQNSA-N
• XLogP: 11.64
• TPSA: 271.14 Ų
• H-Bond Donors: 7
• 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	11.64
H-Bond Donors ≤ 5	7
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-[[5-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2-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]-1-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[[5-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2-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]-1-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]benzene-1,3-dicarboxamide (CID 87234908) is 1-N-[[5-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2-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]-1-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[[5-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2-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]-1-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[[5-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2-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]-1-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]benzene-1,3-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2cc(-c3cccc(C=O)c3)ccc2OC)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2cc(-c3cccc(CN4C[C@@H]5C[C@H]4CN5)c3)ccc2OC)c1.

What is the InChIKey of 1-N-[[5-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2-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]-1-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]benzene-1,3-dicarboxamide?

The InChIKey is UCPJDVHURNOWHG-AIHXPYQNSA-N. The full InChI is InChI=1S/C44H52N8O4.C39H42N6O5/c1-4-39-37(41(49-34-14-16-56-17-15-34)38-25-48-52(5-2)42(38)50-39)24-47-44(54)32-11-7-10-31(20-32)43(53)46-22-33-19-30(12-13-40(33)55-3)29-9-6-8-28(18-29)26-51-27-35-21-36(51)23-45-35;1-4-34-32(36(43-31-14-16-50-17-15-31)33-23-42-45(5-2)37(33)44-34)22-41-39(48)29-11-7-10-28(20-29)38(47)40-21-30-19-27(12-13-35(30)49-3)26-9-6-8-25(18-26)24-46/h6-13,18-20,25,34-36,45H,4-5,14-17,21-24,26-27H2,1-3H3,(H,46,53)(H,47,54)(H,49,50);6-13,18-20,23-24,31H,4-5,14-17,21-22H2,1-3H3,(H,40,47)(H,41,48)(H,43,44)/t35-,36-;/m0./s1.

What are the key properties of 1-N-[[5-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2-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]-1-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]benzene-1,3-dicarboxamide?

1-N-[[5-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2-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]-1-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]benzene-1,3-dicarboxamide has a molecular weight of 1431.75 g/mol, XLogP of 11.64, 27 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[[5-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2-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]-1-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 87234908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).