3-N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide

C45H56N8O4 — CID 68950039

About 3-N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide

3-N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide (PubChem CID 68950039) has the molecular formula C45H56N8O4 and a molecular weight of 773.00 g/mol. Its IUPAC name is 3-N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide
• PubChem CID: 68950039
• Molecular Formula: C45H56N8O4
• Molecular Weight: 773.00 g/mol
• Exact Mass: 772.44
• IUPAC Name: 3-N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(OC)c(-c2cccc(CN3CCCNCC3)c2)c1)C(=O)c1cc(C)cc(C(N)=O)c1
• InChI: InChI=1S/C45H56N8O4/c1-5-40-39(42(49-36-13-19-57-20-14-36)38-26-48-53(6-2)44(38)50-40)29-52(45(55)35-22-30(3)21-34(25-35)43(46)54)28-32-11-12-41(56-4)37(24-32)33-10-7-9-31(23-33)27-51-17-8-15-47-16-18-51/h7,9-12,21-26,36,47H,5-6,8,13-20,27-29H2,1-4H3,(H2,46,54)(H,49,50)
• InChIKey: MJXDUIFNZYXUPS-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 139.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.00
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide (CID 68950039) is 3-N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(OC)c(-c2cccc(CN3CCCNCC3)c2)c1)C(=O)c1cc(C)cc(C(N)=O)c1.

What is the InChIKey of 3-N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide?

The InChIKey is MJXDUIFNZYXUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56N8O4/c1-5-40-39(42(49-36-13-19-57-20-14-36)38-26-48-53(6-2)44(38)50-40)29-52(45(55)35-22-30(3)21-34(25-35)43(46)54)28-32-11-12-41(56-4)37(24-32)33-10-7-9-31(23-33)27-51-17-8-15-47-16-18-51/h7,9-12,21-26,36,47H,5-6,8,13-20,27-29H2,1-4H3,(H2,46,54)(H,49,50).

What are the key properties of 3-N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide?

3-N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide has a molecular weight of 773.00 g/mol, XLogP of 6.33, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 68950039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).