6-[(3S,4R)-1-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-fluoropiperidin-4-yl]-7-chloroisoquinolin-3-amine

C35H41ClFN3O2Si — CID 172536264

IUPAC6-[(3S,4R)-1-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-fluoropiperidin-4-yl]-7-chloroisoquinolin-3-amine
SMILESCC(C)(C)[Si](O[C@H]1COC[C@@]1(C)N1CC[C@H](c2cc3cc(N)ncc3cc2Cl)[C@H](F)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H41ClFN3O2Si/c1-34(2,3)43(26-11-7-5-8-12-26,27-13-9-6-10-14-27)42-32-22-41-23-35(32,4)40-16-15-28(31(37)21-40)29-17-24-19-33(38)39-20-25(24)18-30(29)36/h5-14,17-20,28,31-32H,15-16,21-23H2,1-4H3,(H2,38,39)/t28-,31-,32+,35-/m1/s1
InChIKeyPBTVNRLJVIZLQJ-LXTXFLCWSA-N
MW618.27 g/mol
LogP6.33
Rot. Bonds6

About 6-[(3S,4R)-1-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-fluoropiperidin-4-yl]-7-chloroisoquinolin-3-amine

6-[(3S,4R)-1-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-fluoropiperidin-4-yl]-7-chloroisoquinolin-3-amine (PubChem CID 172536264) has the molecular formula C35H41ClFN3O2Si and a molecular weight of 618.27 g/mol. Its IUPAC name is 6-[(3S,4R)-1-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-fluoropiperidin-4-yl]-7-chloroisoquinolin-3-amine.

Molecular Properties

Compound Name6-[(3S,4R)-1-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-fluoropiperidin-4-yl]-7-chloroisoquinolin-3-amine
PubChem CID172536264
Molecular FormulaC35H41ClFN3O2Si
Molecular Weight618.27 g/mol
Exact Mass617.26
IUPAC Name6-[(3S,4R)-1-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-fluoropiperidin-4-yl]-7-chloroisoquinolin-3-amine
SMILESCC(C)(C)[Si](O[C@H]1COC[C@@]1(C)N1CC[C@H](c2cc3cc(N)ncc3cc2Cl)[C@H](F)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H41ClFN3O2Si/c1-34(2,3)43(26-11-7-5-8-12-26,27-13-9-6-10-14-27)42-32-22-41-23-35(32,4)40-16-15-28(31(37)21-40)29-17-24-19-33(38)39-20-25(24)18-30(29)36/h5-14,17-20,28,31-32H,15-16,21-23H2,1-4H3,(H2,38,39)/t28-,31-,32+,35-/m1/s1
InChIKeyPBTVNRLJVIZLQJ-LXTXFLCWSA-N
XLogP6.33
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.27
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[4-(4-iodopiperidin-1-yl)-4-methyloxolan-3-yl]oxy-diphenylsilane
CID 156730757
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
N-[6-[(2S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-2-methylpiperazin-1-yl]-7-chloroisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 163277520
N-[6-[1-[4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperidin-4-yl]-7-fluoroisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 172536577
(2R)-N-[7-chloro-6-[(3R,4R)-3-fluoro-1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 172536842
4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-chloroquinazolin-7-yl]-3-fluoropiperidin-1-yl]-4-methyloxolan-3-ol
CID 167326729
N-[7-chloro-6-[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 172536513
7-chloro-6-[4-[(4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-amine
CID 163277704
4-[1-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]piperidin-4-yl]-2-nitrophenol
CID 170677638
tert-butyl (3S)-4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-methylpiperazine-1-carboxylate
CID 163277617
tert-butyl-[(3R)-2,2-dimethyloxolan-3-yl]oxy-diphenylsilane
CID 125472963
trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-methyl-2-pyridin-2-ylcyclopropane-1-carboxamide
CID 172536923

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4R)-1-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-fluoropiperidin-4-yl]-7-chloroisoquinolin-3-amine?
The IUPAC name of 6-[(3S,4R)-1-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-fluoropiperidin-4-yl]-7-chloroisoquinolin-3-amine (CID 172536264) is 6-[(3S,4R)-1-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-fluoropiperidin-4-yl]-7-chloroisoquinolin-3-amine.
What is the SMILES notation for 6-[(3S,4R)-1-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-fluoropiperidin-4-yl]-7-chloroisoquinolin-3-amine?
The canonical SMILES for 6-[(3S,4R)-1-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-fluoropiperidin-4-yl]-7-chloroisoquinolin-3-amine is CC(C)(C)[Si](O[C@H]1COC[C@@]1(C)N1CC[C@H](c2cc3cc(N)ncc3cc2Cl)[C@H](F)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-[(3S,4R)-1-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-fluoropiperidin-4-yl]-7-chloroisoquinolin-3-amine?
The InChIKey is PBTVNRLJVIZLQJ-LXTXFLCWSA-N. The full InChI is InChI=1S/C35H41ClFN3O2Si/c1-34(2,3)43(26-11-7-5-8-12-26,27-13-9-6-10-14-27)42-32-22-41-23-35(32,4)40-16-15-28(31(37)21-40)29-17-24-19-33(38)39-20-25(24)18-30(29)36/h5-14,17-20,28,31-32H,15-16,21-23H2,1-4H3,(H2,38,39)/t28-,31-,32+,35-/m1/s1.
What are the key properties of 6-[(3S,4R)-1-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-fluoropiperidin-4-yl]-7-chloroisoquinolin-3-amine?
6-[(3S,4R)-1-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-fluoropiperidin-4-yl]-7-chloroisoquinolin-3-amine has a molecular weight of 618.27 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4R)-1-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-fluoropiperidin-4-yl]-7-chloroisoquinolin-3-amine is sourced from PubChem (CID 172536264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).