6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-8-chloro-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]cinnoline-3-carbonitrile

C34H34ClN9O2 — CID 172609731

IUPAC6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-8-chloro-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]cinnoline-3-carbonitrile
SMILESCn1ccc2c([C@H](Nc3cc(Cl)c4nnc(C#N)c(N[C@@H]5CCOCC5(C)C)c4c3)c3cn(C45CC(C4)C5)nn3)cccc2c1=O
InChIInChI=1S/C34H34ClN9O2/c1-33(2)18-46-10-8-28(33)38-31-24-11-20(12-25(35)29(24)41-39-26(31)16-36)37-30(27-17-44(42-40-27)34-13-19(14-34)15-34)22-5-4-6-23-21(22)7-9-43(3)32(23)45/h4-7,9,11-12,17,19,28,30,37H,8,10,13-15,18H2,1-3H3,(H,38,41)/t19?,28-,30+,34?/m1/s1
InChIKeyBFHDPOOWZZRVMQ-DUNFWFGBSA-N
MW636.16 g/mol
LogP5.54
Rot. Bonds7

About 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-8-chloro-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]cinnoline-3-carbonitrile

6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-8-chloro-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]cinnoline-3-carbonitrile (PubChem CID 172609731) has the molecular formula C34H34ClN9O2 and a molecular weight of 636.16 g/mol. Its IUPAC name is 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-8-chloro-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]cinnoline-3-carbonitrile.

Molecular Properties

Compound Name6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-8-chloro-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]cinnoline-3-carbonitrile
PubChem CID172609731
Molecular FormulaC34H34ClN9O2
Molecular Weight636.16 g/mol
Exact Mass635.25
IUPAC Name6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-8-chloro-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]cinnoline-3-carbonitrile
SMILESCn1ccc2c([C@H](Nc3cc(Cl)c4nnc(C#N)c(N[C@@H]5CCOCC5(C)C)c4c3)c3cn(C45CC(C4)C5)nn3)cccc2c1=O
InChIInChI=1S/C34H34ClN9O2/c1-33(2)18-46-10-8-28(33)38-31-24-11-20(12-25(35)29(24)41-39-26(31)16-36)37-30(27-17-44(42-40-27)34-13-19(14-34)15-34)22-5-4-6-23-21(22)7-9-43(3)32(23)45/h4-7,9,11-12,17,19,28,30,37H,8,10,13-15,18H2,1-3H3,(H,38,41)/t19?,28-,30+,34?/m1/s1
InChIKeyBFHDPOOWZZRVMQ-DUNFWFGBSA-N
XLogP5.54
TPSA135.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.16
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-8-chloro-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]cinnoline-3-carbonitrile 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 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-8-chloro-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]cinnoline-3-carbonitrile?
The IUPAC name of 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-8-chloro-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]cinnoline-3-carbonitrile (CID 172609731) is 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-8-chloro-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]cinnoline-3-carbonitrile.
What is the SMILES notation for 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-8-chloro-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]cinnoline-3-carbonitrile?
The canonical SMILES for 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-8-chloro-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]cinnoline-3-carbonitrile is Cn1ccc2c([C@H](Nc3cc(Cl)c4nnc(C#N)c(N[C@@H]5CCOCC5(C)C)c4c3)c3cn(C45CC(C4)C5)nn3)cccc2c1=O.
What is the InChIKey of 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-8-chloro-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]cinnoline-3-carbonitrile?
The InChIKey is BFHDPOOWZZRVMQ-DUNFWFGBSA-N. The full InChI is InChI=1S/C34H34ClN9O2/c1-33(2)18-46-10-8-28(33)38-31-24-11-20(12-25(35)29(24)41-39-26(31)16-36)37-30(27-17-44(42-40-27)34-13-19(14-34)15-34)22-5-4-6-23-21(22)7-9-43(3)32(23)45/h4-7,9,11-12,17,19,28,30,37H,8,10,13-15,18H2,1-3H3,(H,38,41)/t19?,28-,30+,34?/m1/s1.
What are the key properties of 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-8-chloro-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]cinnoline-3-carbonitrile?
6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-8-chloro-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]cinnoline-3-carbonitrile has a molecular weight of 636.16 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-8-chloro-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]cinnoline-3-carbonitrile is sourced from PubChem (CID 172609731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).