tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(2-hydroxyphenyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate

C35H35FN6O4 — CID 172532222

IUPACtert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(2-hydroxyphenyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate
SMILESCn1cc(-c2ccc(C(=O)N(c3nccc4cc(-c5ccccc5O)ccc34)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c(F)c2)nn1
InChIInChI=1S/C35H35FN6O4/c1-35(2,3)46-34(45)41-17-7-8-25(20-41)42(33(44)28-14-12-24(19-29(28)36)30-21-40(4)39-38-30)32-27-13-11-22(18-23(27)15-16-37-32)26-9-5-6-10-31(26)43/h5-6,9-16,18-19,21,25,43H,7-8,17,20H2,1-4H3/t25-/m1/s1
InChIKeyRJOQPJMPILGGCQ-RUZDIDTESA-N
MW622.70 g/mol
LogP6.59
Rot. Bonds5

About tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(2-hydroxyphenyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(2-hydroxyphenyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate (PubChem CID 172532222) has the molecular formula C35H35FN6O4 and a molecular weight of 622.70 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(2-hydroxyphenyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(2-hydroxyphenyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate
PubChem CID172532222
Molecular FormulaC35H35FN6O4
Molecular Weight622.70 g/mol
Exact Mass622.27
IUPAC Nametert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(2-hydroxyphenyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate
SMILESCn1cc(-c2ccc(C(=O)N(c3nccc4cc(-c5ccccc5O)ccc34)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c(F)c2)nn1
InChIInChI=1S/C35H35FN6O4/c1-35(2,3)46-34(45)41-17-7-8-25(20-41)42(33(44)28-14-12-24(19-29(28)36)30-21-40(4)39-38-30)32-27-13-11-22(18-23(27)15-16-37-32)26-9-5-6-10-31(26)43/h5-6,9-16,18-19,21,25,43H,7-8,17,20H2,1-4H3/t25-/m1/s1
InChIKeyRJOQPJMPILGGCQ-RUZDIDTESA-N
XLogP6.59
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.70
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(2-hydroxyphenyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(2-hydroxyphenyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate (CID 172532222) is tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(2-hydroxyphenyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(2-hydroxyphenyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(2-hydroxyphenyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate is Cn1cc(-c2ccc(C(=O)N(c3nccc4cc(-c5ccccc5O)ccc34)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c(F)c2)nn1.
What is the InChIKey of tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(2-hydroxyphenyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate?
The InChIKey is RJOQPJMPILGGCQ-RUZDIDTESA-N. The full InChI is InChI=1S/C35H35FN6O4/c1-35(2,3)46-34(45)41-17-7-8-25(20-41)42(33(44)28-14-12-24(19-29(28)36)30-21-40(4)39-38-30)32-27-13-11-22(18-23(27)15-16-37-32)26-9-5-6-10-31(26)43/h5-6,9-16,18-19,21,25,43H,7-8,17,20H2,1-4H3/t25-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(2-hydroxyphenyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(2-hydroxyphenyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate has a molecular weight of 622.70 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(2-hydroxyphenyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 172532222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).