6-[4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperazin-1-yl]-7-chloro-N-(1-cyclopropyl-5-methylpyrazol-4-yl)isoquinolin-3-amine

C41H49ClN6O2Si — CID 175712635

IUPAC6-[4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperazin-1-yl]-7-chloro-N-(1-cyclopropyl-5-methylpyrazol-4-yl)isoquinolin-3-amine
SMILESCc1c(Nc2cc3cc(N4CCN([C@]5(C)COC[C@@H]5O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC4)c(Cl)cc3cn2)cnn1C1CC1
InChIInChI=1S/C41H49ClN6O2Si/c1-29-36(26-44-48(29)32-16-17-32)45-39-24-30-23-37(35(42)22-31(30)25-43-39)46-18-20-47(21-19-46)41(5)28-49-27-38(41)50-51(40(2,3)4,33-12-8-6-9-13-33)34-14-10-7-11-15-34/h6-15,22-26,32,38H,16-21,27-28H2,1-5H3,(H,43,45)/t38-,41+/m0/s1
InChIKeyMLJMNOVUTFXJAJ-ZSFNYQMMSA-N
MW721.42 g/mol
LogP7.33
Rot. Bonds9

About 6-[4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperazin-1-yl]-7-chloro-N-(1-cyclopropyl-5-methylpyrazol-4-yl)isoquinolin-3-amine

6-[4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperazin-1-yl]-7-chloro-N-(1-cyclopropyl-5-methylpyrazol-4-yl)isoquinolin-3-amine (PubChem CID 175712635) has the molecular formula C41H49ClN6O2Si and a molecular weight of 721.42 g/mol. Its IUPAC name is 6-[4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperazin-1-yl]-7-chloro-N-(1-cyclopropyl-5-methylpyrazol-4-yl)isoquinolin-3-amine.

Molecular Properties

Compound Name6-[4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperazin-1-yl]-7-chloro-N-(1-cyclopropyl-5-methylpyrazol-4-yl)isoquinolin-3-amine
PubChem CID175712635
Molecular FormulaC41H49ClN6O2Si
Molecular Weight721.42 g/mol
Exact Mass720.34
IUPAC Name6-[4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperazin-1-yl]-7-chloro-N-(1-cyclopropyl-5-methylpyrazol-4-yl)isoquinolin-3-amine
SMILESCc1c(Nc2cc3cc(N4CCN([C@]5(C)COC[C@@H]5O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC4)c(Cl)cc3cn2)cnn1C1CC1
InChIInChI=1S/C41H49ClN6O2Si/c1-29-36(26-44-48(29)32-16-17-32)45-39-24-30-23-37(35(42)22-31(30)25-43-39)46-18-20-47(21-19-46)41(5)28-49-27-38(41)50-51(40(2,3)4,33-12-8-6-9-13-33)34-14-10-7-11-15-34/h6-15,22-26,32,38H,16-21,27-28H2,1-5H3,(H,43,45)/t38-,41+/m0/s1
InChIKeyMLJMNOVUTFXJAJ-ZSFNYQMMSA-N
XLogP7.33
TPSA67.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.42
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-[4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperazin-1-yl]-7-chloro-N-(1-cyclopropyl-5-methylpyrazol-4-yl)isoquinolin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperazin-1-yl]-7-chloro-N-(1-cyclopropyl-5-methylpyrazol-4-yl)isoquinolin-3-amine?
The IUPAC name of 6-[4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperazin-1-yl]-7-chloro-N-(1-cyclopropyl-5-methylpyrazol-4-yl)isoquinolin-3-amine (CID 175712635) is 6-[4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperazin-1-yl]-7-chloro-N-(1-cyclopropyl-5-methylpyrazol-4-yl)isoquinolin-3-amine.
What is the SMILES notation for 6-[4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperazin-1-yl]-7-chloro-N-(1-cyclopropyl-5-methylpyrazol-4-yl)isoquinolin-3-amine?
The canonical SMILES for 6-[4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperazin-1-yl]-7-chloro-N-(1-cyclopropyl-5-methylpyrazol-4-yl)isoquinolin-3-amine is Cc1c(Nc2cc3cc(N4CCN([C@]5(C)COC[C@@H]5O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC4)c(Cl)cc3cn2)cnn1C1CC1.
What is the InChIKey of 6-[4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperazin-1-yl]-7-chloro-N-(1-cyclopropyl-5-methylpyrazol-4-yl)isoquinolin-3-amine?
The InChIKey is MLJMNOVUTFXJAJ-ZSFNYQMMSA-N. The full InChI is InChI=1S/C41H49ClN6O2Si/c1-29-36(26-44-48(29)32-16-17-32)45-39-24-30-23-37(35(42)22-31(30)25-43-39)46-18-20-47(21-19-46)41(5)28-49-27-38(41)50-51(40(2,3)4,33-12-8-6-9-13-33)34-14-10-7-11-15-34/h6-15,22-26,32,38H,16-21,27-28H2,1-5H3,(H,43,45)/t38-,41+/m0/s1.
What are the key properties of 6-[4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperazin-1-yl]-7-chloro-N-(1-cyclopropyl-5-methylpyrazol-4-yl)isoquinolin-3-amine?
6-[4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperazin-1-yl]-7-chloro-N-(1-cyclopropyl-5-methylpyrazol-4-yl)isoquinolin-3-amine has a molecular weight of 721.42 g/mol, XLogP of 7.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperazin-1-yl]-7-chloro-N-(1-cyclopropyl-5-methylpyrazol-4-yl)isoquinolin-3-amine is sourced from PubChem (CID 175712635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).