(1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C44H51N9O5 — CID 68912394

IUPAC(1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(C)c(-c3cccc(CN4C[C@@H]5C[C@H]4CN5C(=O)O)c3)c2)n1
InChIInChI=1S/C44H51N9O5/c1-4-37-35(40(48-31-14-16-58-17-15-31)36-23-47-53(5-2)41(36)50-37)22-46-43(55)39-11-7-10-38(49-39)42(54)45-21-28-13-12-27(3)34(19-28)30-9-6-8-29(18-30)24-51-25-33-20-32(51)26-52(33)44(56)57/h6-13,18-19,23,31-33H,4-5,14-17,20-22,24-26H2,1-3H3,(H,45,54)(H,46,55)(H,48,50)(H,56,57)/t32-,33-/m0/s1
InChIKeyMUEPRXQUJDEWEN-LQJZCPKCSA-N
MW785.95 g/mol
LogP5.77
Rot. Bonds13

About (1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 68912394) has the molecular formula C44H51N9O5 and a molecular weight of 785.95 g/mol. Its IUPAC name is (1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID68912394
Molecular FormulaC44H51N9O5
Molecular Weight785.95 g/mol
Exact Mass785.40
IUPAC Name(1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(C)c(-c3cccc(CN4C[C@@H]5C[C@H]4CN5C(=O)O)c3)c2)n1
InChIInChI=1S/C44H51N9O5/c1-4-37-35(40(48-31-14-16-58-17-15-31)36-23-47-53(5-2)41(36)50-37)22-46-43(55)39-11-7-10-38(49-39)42(54)45-21-28-13-12-27(3)34(19-28)30-9-6-8-29(18-30)24-51-25-33-20-32(51)26-52(33)44(56)57/h6-13,18-19,23,31-33H,4-5,14-17,20-22,24-26H2,1-3H3,(H,45,54)(H,46,55)(H,48,50)(H,56,57)/t32-,33-/m0/s1
InChIKeyMUEPRXQUJDEWEN-LQJZCPKCSA-N
XLogP5.77
TPSA166.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.95
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid 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 (1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 68912394) is (1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(C)c(-c3cccc(CN4C[C@@H]5C[C@H]4CN5C(=O)O)c3)c2)n1.
What is the InChIKey of (1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is MUEPRXQUJDEWEN-LQJZCPKCSA-N. The full InChI is InChI=1S/C44H51N9O5/c1-4-37-35(40(48-31-14-16-58-17-15-31)36-23-47-53(5-2)41(36)50-37)22-46-43(55)39-11-7-10-38(49-39)42(54)45-21-28-13-12-27(3)34(19-28)30-9-6-8-29(18-30)24-51-25-33-20-32(51)26-52(33)44(56)57/h6-13,18-19,23,31-33H,4-5,14-17,20-22,24-26H2,1-3H3,(H,45,54)(H,46,55)(H,48,50)(H,56,57)/t32-,33-/m0/s1.
What are the key properties of (1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 785.95 g/mol, XLogP of 5.77, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 68912394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).