tert-butyl (3R)-3-[(2-fluoro-4-pyrazin-2-ylbenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate

C31H32FN5O3 — CID 172532080

IUPACtert-butyl (3R)-3-[(2-fluoro-4-pyrazin-2-ylbenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(-c4cnccn4)cc3F)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C31H32FN5O3/c1-20-7-5-8-21-12-13-35-28(27(20)21)37(23-9-6-16-36(19-23)30(39)40-31(2,3)4)29(38)24-11-10-22(17-25(24)32)26-18-33-14-15-34-26/h5,7-8,10-15,17-18,23H,6,9,16,19H2,1-4H3/t23-/m1/s1
InChIKeyOKEJUOFRAYWMIQ-HSZRJFAPSA-N
MW541.63 g/mol
LogP6.19
Rot. Bonds4

About tert-butyl (3R)-3-[(2-fluoro-4-pyrazin-2-ylbenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[(2-fluoro-4-pyrazin-2-ylbenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate (PubChem CID 172532080) has the molecular formula C31H32FN5O3 and a molecular weight of 541.63 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2-fluoro-4-pyrazin-2-ylbenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2-fluoro-4-pyrazin-2-ylbenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
PubChem CID172532080
Molecular FormulaC31H32FN5O3
Molecular Weight541.63 g/mol
Exact Mass541.25
IUPAC Nametert-butyl (3R)-3-[(2-fluoro-4-pyrazin-2-ylbenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(-c4cnccn4)cc3F)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C31H32FN5O3/c1-20-7-5-8-21-12-13-35-28(27(20)21)37(23-9-6-16-36(19-23)30(39)40-31(2,3)4)29(38)24-11-10-22(17-25(24)32)26-18-33-14-15-34-26/h5,7-8,10-15,17-18,23H,6,9,16,19H2,1-4H3/t23-/m1/s1
InChIKeyOKEJUOFRAYWMIQ-HSZRJFAPSA-N
XLogP6.19
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-3-[(2-fluoro-4-pyrazin-2-ylbenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate with MolForge

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Related Compounds

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-(4-methyltriazol-1-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172532762
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
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-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(2-hydroxyphenyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate
CID 172532222
tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[6-(methylcarbamoyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate
CID 172532563
(E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinolin-8-yl]prop-2-enoic acid
CID 172531899
tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-(3-prop-1-en-2-ylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylate
CID 172532371
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533003
tert-butyl (3R)-3-[[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]thieno[3,2-c]pyridin-4-yl]-[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate
CID 172532198
methyl 5-[(6-chloro-8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]pyridine-2-carboxylate
CID 172532140

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2-fluoro-4-pyrazin-2-ylbenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(2-fluoro-4-pyrazin-2-ylbenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate (CID 172532080) is tert-butyl (3R)-3-[(2-fluoro-4-pyrazin-2-ylbenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(2-fluoro-4-pyrazin-2-ylbenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(2-fluoro-4-pyrazin-2-ylbenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate is Cc1cccc2ccnc(N(C(=O)c3ccc(-c4cnccn4)cc3F)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c12.
What is the InChIKey of tert-butyl (3R)-3-[(2-fluoro-4-pyrazin-2-ylbenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?
The InChIKey is OKEJUOFRAYWMIQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H32FN5O3/c1-20-7-5-8-21-12-13-35-28(27(20)21)37(23-9-6-16-36(19-23)30(39)40-31(2,3)4)29(38)24-11-10-22(17-25(24)32)26-18-33-14-15-34-26/h5,7-8,10-15,17-18,23H,6,9,16,19H2,1-4H3/t23-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(2-fluoro-4-pyrazin-2-ylbenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(2-fluoro-4-pyrazin-2-ylbenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate has a molecular weight of 541.63 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2-fluoro-4-pyrazin-2-ylbenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 172532080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).