1-N-[[3-[3-[[(1R,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]-5-methylbenzene-1,3-dicarboxamide

C45H54N8O4 — CID 67006666

IUPAC1-N-[[3-[3-[[(1R,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]-5-methylbenzene-1,3-dicarboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(OC)c(-c3cccc(CN4C[C@@H]5C[C@@H]4CN5)c3)c2)c1
InChIInChI=1S/C45H54N8O4/c1-5-40-38(42(50-34-12-14-57-15-13-34)39-25-49-53(6-2)43(39)51-40)24-48-45(55)33-17-28(3)16-32(20-33)44(54)47-22-29-10-11-41(56-4)37(19-29)31-9-7-8-30(18-31)26-52-27-35-21-36(52)23-46-35/h7-11,16-20,25,34-36,46H,5-6,12-15,21-24,26-27H2,1-4H3,(H,47,54)(H,48,55)(H,50,51)/t35-,36+/m0/s1
InChIKeyVDUJCGFWFXINII-MPQUPPDSSA-N
MW770.98 g/mol
LogP5.99
Rot. Bonds14

About 1-N-[[3-[3-[[(1R,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]-5-methylbenzene-1,3-dicarboxamide

1-N-[[3-[3-[[(1R,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]-5-methylbenzene-1,3-dicarboxamide (PubChem CID 67006666) has the molecular formula C45H54N8O4 and a molecular weight of 770.98 g/mol. Its IUPAC name is 1-N-[[3-[3-[[(1R,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]-5-methylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[[3-[3-[[(1R,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]-5-methylbenzene-1,3-dicarboxamide
PubChem CID67006666
Molecular FormulaC45H54N8O4
Molecular Weight770.98 g/mol
Exact Mass770.43
IUPAC Name1-N-[[3-[3-[[(1R,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]-5-methylbenzene-1,3-dicarboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(OC)c(-c3cccc(CN4C[C@@H]5C[C@@H]4CN5)c3)c2)c1
InChIInChI=1S/C45H54N8O4/c1-5-40-38(42(50-34-12-14-57-15-13-34)39-25-49-53(6-2)43(39)51-40)24-48-45(55)33-17-28(3)16-32(20-33)44(54)47-22-29-10-11-41(56-4)37(19-29)31-9-7-8-30(18-31)26-52-27-35-21-36(52)23-46-35/h7-11,16-20,25,34-36,46H,5-6,12-15,21-24,26-27H2,1-4H3,(H,47,54)(H,48,55)(H,50,51)/t35-,36+/m0/s1
InChIKeyVDUJCGFWFXINII-MPQUPPDSSA-N
XLogP5.99
TPSA134.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.98
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-N-[[3-[3-[[(1R,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]-5-methylbenzene-1,3-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-[[3-[3-[[(1R,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]-5-methylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[[3-[3-[[(1R,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]-5-methylbenzene-1,3-dicarboxamide (CID 67006666) is 1-N-[[3-[3-[[(1R,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]-5-methylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[[3-[3-[[(1R,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]-5-methylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[[3-[3-[[(1R,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]-5-methylbenzene-1,3-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(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-[[(1R,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]-5-methylbenzene-1,3-dicarboxamide?
The InChIKey is VDUJCGFWFXINII-MPQUPPDSSA-N. The full InChI is InChI=1S/C45H54N8O4/c1-5-40-38(42(50-34-12-14-57-15-13-34)39-25-49-53(6-2)43(39)51-40)24-48-45(55)33-17-28(3)16-32(20-33)44(54)47-22-29-10-11-41(56-4)37(19-29)31-9-7-8-30(18-31)26-52-27-35-21-36(52)23-46-35/h7-11,16-20,25,34-36,46H,5-6,12-15,21-24,26-27H2,1-4H3,(H,47,54)(H,48,55)(H,50,51)/t35-,36+/m0/s1.
What are the key properties of 1-N-[[3-[3-[[(1R,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]-5-methylbenzene-1,3-dicarboxamide?
1-N-[[3-[3-[[(1R,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]-5-methylbenzene-1,3-dicarboxamide has a molecular weight of 770.98 g/mol, XLogP of 5.99, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[3-[3-[[(1R,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]-5-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 67006666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).