N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]-2-methylpropyl]benzamide

C45H53N7O5 — CID 71207995

About N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]-2-methylpropyl]benzamide

N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]-2-methylpropyl]benzamide (PubChem CID 71207995) has the molecular formula C45H53N7O5 and a molecular weight of 771.96 g/mol. Its IUPAC name is N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]-2-methylpropyl]benzamide
• PubChem CID: 71207995
• Molecular Formula: C45H53N7O5
• Molecular Weight: 771.96 g/mol
• Exact Mass: 771.41
• IUPAC Name: N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]-2-methylpropyl]benzamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(CC(C)(C)NCC(O)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)c1
• InChI: InChI=1S/C45H53N7O5/c1-5-37-35(41(49-32-19-21-56-22-20-32)36-26-48-52(6-2)43(36)50-37)25-46-44(55)31-14-10-13-30(23-31)24-45(3,4)47-27-38(53)33-15-17-39(42-34(33)16-18-40(54)51-42)57-28-29-11-8-7-9-12-29/h7-18,23,26,32,38,47,53H,5-6,19-22,24-25,27-28H2,1-4H3,(H,46,55)(H,49,50)(H,51,54)
• InChIKey: DBOHIWGVRQLPIF-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 155.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.96
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]-2-methylpropyl]benzamide?

The IUPAC name of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]-2-methylpropyl]benzamide (CID 71207995) is N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]-2-methylpropyl]benzamide.

What is the SMILES notation for N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]-2-methylpropyl]benzamide?

The canonical SMILES for N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]-2-methylpropyl]benzamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(CC(C)(C)NCC(O)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)c1.

What is the InChIKey of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]-2-methylpropyl]benzamide?

The InChIKey is DBOHIWGVRQLPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N7O5/c1-5-37-35(41(49-32-19-21-56-22-20-32)36-26-48-52(6-2)43(36)50-37)25-46-44(55)31-14-10-13-30(23-31)24-45(3,4)47-27-38(53)33-15-17-39(42-34(33)16-18-40(54)51-42)57-28-29-11-8-7-9-12-29/h7-18,23,26,32,38,47,53H,5-6,19-22,24-25,27-28H2,1-4H3,(H,46,55)(H,49,50)(H,51,54).

What are the key properties of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]-2-methylpropyl]benzamide?

N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]-2-methylpropyl]benzamide has a molecular weight of 771.96 g/mol, XLogP of 6.60, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]-2-methylpropyl]benzamide is sourced from PubChem (CID 71207995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).