3-N-[[3-[3-[[(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

C44H52N8O4 — CID 68953684

IUPAC3-N-[[3-[3-[[(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
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(OC)c(-c2cccc(CN3C[C@@H]4CC3CN4)c2)c1)C(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C44H52N8O4/c1-4-39-38(41(48-33-14-16-56-17-15-33)37-23-47-52(5-2)43(37)49-39)27-51(44(54)32-11-7-10-31(20-32)42(45)53)25-29-12-13-40(55-3)36(19-29)30-9-6-8-28(18-30)24-50-26-34-21-35(50)22-46-34/h6-13,18-20,23,33-35,46H,4-5,14-17,21-22,24-27H2,1-3H3,(H2,45,53)(H,48,49)/t34-,35?/m0/s1
InChIKeyCHOAULBIEUVRIG-SFCXHYMASA-N
MW756.95 g/mol
LogP5.77
Rot. Bonds14

About 3-N-[[3-[3-[[(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-[[3-[3-[[(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 (PubChem CID 68953684) has the molecular formula C44H52N8O4 and a molecular weight of 756.95 g/mol. Its IUPAC name is 3-N-[[3-[3-[[(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.

Molecular Properties

Compound Name3-N-[[3-[3-[[(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
PubChem CID68953684
Molecular FormulaC44H52N8O4
Molecular Weight756.95 g/mol
Exact Mass756.41
IUPAC Name3-N-[[3-[3-[[(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
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(OC)c(-c2cccc(CN3C[C@@H]4CC3CN4)c2)c1)C(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C44H52N8O4/c1-4-39-38(41(48-33-14-16-56-17-15-33)37-23-47-52(5-2)43(37)49-39)27-51(44(54)32-11-7-10-31(20-32)42(45)53)25-29-12-13-40(55-3)36(19-29)30-9-6-8-28(18-30)24-50-26-34-21-35(50)22-46-34/h6-13,18-20,23,33-35,46H,4-5,14-17,21-22,24-27H2,1-3H3,(H2,45,53)(H,48,49)/t34-,35?/m0/s1
InChIKeyCHOAULBIEUVRIG-SFCXHYMASA-N
XLogP5.77
TPSA139.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-N-[[3-[3-[[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[[3-[3-[[(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?
The IUPAC name of 3-N-[[3-[3-[[(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 (CID 68953684) is 3-N-[[3-[3-[[(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.
What is the SMILES notation for 3-N-[[3-[3-[[(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?
The canonical SMILES for 3-N-[[3-[3-[[(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 is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(OC)c(-c2cccc(CN3C[C@@H]4CC3CN4)c2)c1)C(=O)c1cccc(C(N)=O)c1.
What is the InChIKey of 3-N-[[3-[3-[[(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?
The InChIKey is CHOAULBIEUVRIG-SFCXHYMASA-N. The full InChI is InChI=1S/C44H52N8O4/c1-4-39-38(41(48-33-14-16-56-17-15-33)37-23-47-52(5-2)43(37)49-39)27-51(44(54)32-11-7-10-31(20-32)42(45)53)25-29-12-13-40(55-3)36(19-29)30-9-6-8-28(18-30)24-50-26-34-21-35(50)22-46-34/h6-13,18-20,23,33-35,46H,4-5,14-17,21-22,24-27H2,1-3H3,(H2,45,53)(H,48,49)/t34-,35?/m0/s1.
What are the key properties of 3-N-[[3-[3-[[(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-[[3-[3-[[(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 has a molecular weight of 756.95 g/mol, XLogP of 5.77, 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-[[(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 is sourced from PubChem (CID 68953684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).