methyl 5-[(6-chloro-8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]pyridine-2-carboxylate

C28H31ClN4O5 — CID 172532140

IUPACmethyl 5-[(6-chloro-8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N(c2nccc3cc(Cl)cc(C)c23)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cn1
InChIInChI=1S/C28H31ClN4O5/c1-17-13-20(29)14-18-10-11-30-24(23(17)18)33(25(34)19-8-9-22(31-15-19)26(35)37-5)21-7-6-12-32(16-21)27(36)38-28(2,3)4/h8-11,13-15,21H,6-7,12,16H2,1-5H3/t21-/m1/s1
InChIKeyQSYLIFIMJIRFKO-OAQYLSRUSA-N
MW539.03 g/mol
LogP5.42
Rot. Bonds4

About methyl 5-[(6-chloro-8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]pyridine-2-carboxylate

methyl 5-[(6-chloro-8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]pyridine-2-carboxylate (PubChem CID 172532140) has the molecular formula C28H31ClN4O5 and a molecular weight of 539.03 g/mol. Its IUPAC name is methyl 5-[(6-chloro-8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(6-chloro-8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]pyridine-2-carboxylate
PubChem CID172532140
Molecular FormulaC28H31ClN4O5
Molecular Weight539.03 g/mol
Exact Mass538.20
IUPAC Namemethyl 5-[(6-chloro-8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N(c2nccc3cc(Cl)cc(C)c23)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cn1
InChIInChI=1S/C28H31ClN4O5/c1-17-13-20(29)14-18-10-11-30-24(23(17)18)33(25(34)19-8-9-22(31-15-19)26(35)37-5)21-7-6-12-32(16-21)27(36)38-28(2,3)4/h8-11,13-15,21H,6-7,12,16H2,1-5H3/t21-/m1/s1
InChIKeyQSYLIFIMJIRFKO-OAQYLSRUSA-N
XLogP5.42
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.03
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[(6-chloro-8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[(4-iodobenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172532357
tert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate
CID 172533469
tert-butyl (3R)-3-[(5-chloro-3-methyl-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate
CID 140933912
tert-butyl (3R)-3-[[4-[(4-chloro-1,3,5-triazin-2-yl)amino]-2-fluorobenzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172531896
tert-butyl (3R)-3-[(2-fluoro-4-pyrazin-2-ylbenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172532080
tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]amino]piperidine-1-carboxylate
CID 140933944
tert-butyl (3R)-3-[[2-fluoro-4-(4-methyltriazol-1-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172532762
methyl 5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-2-carboxylate
CID 166021842
tert-butyl (3R)-3-[[2-fluoro-4-(5-methyltriazolo[4,5-b]pyridin-3-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172532993
methyl 3-[carbamoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-2-carboxylate
CID 175071093
tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(3,6-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933995
tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(methylcarbamoyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate
CID 172532563

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-chloro-8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(6-chloro-8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]pyridine-2-carboxylate (CID 172532140) is methyl 5-[(6-chloro-8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(6-chloro-8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(6-chloro-8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]pyridine-2-carboxylate is COC(=O)c1ccc(C(=O)N(c2nccc3cc(Cl)cc(C)c23)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cn1.
What is the InChIKey of methyl 5-[(6-chloro-8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]pyridine-2-carboxylate?
The InChIKey is QSYLIFIMJIRFKO-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H31ClN4O5/c1-17-13-20(29)14-18-10-11-30-24(23(17)18)33(25(34)19-8-9-22(31-15-19)26(35)37-5)21-7-6-12-32(16-21)27(36)38-28(2,3)4/h8-11,13-15,21H,6-7,12,16H2,1-5H3/t21-/m1/s1.
What are the key properties of methyl 5-[(6-chloro-8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]pyridine-2-carboxylate?
methyl 5-[(6-chloro-8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]pyridine-2-carboxylate has a molecular weight of 539.03 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6-chloro-8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 172532140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).