tert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate

C30H34N6O3 — CID 172533469

IUPACtert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(-c4cn(C)nn4)cc3)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C30H34N6O3/c1-20-8-6-9-22-15-16-31-27(26(20)22)36(24-10-7-17-35(18-24)29(38)39-30(2,3)4)28(37)23-13-11-21(12-14-23)25-19-34(5)33-32-25/h6,8-9,11-16,19,24H,7,10,17-18H2,1-5H3/t24-/m1/s1
InChIKeyJWNIZBURNPYPES-XMMPIXPASA-N
MW526.64 g/mol
LogP5.39
Rot. Bonds4

About tert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 172533469) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate
PubChem CID172533469
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Nametert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(-c4cn(C)nn4)cc3)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C30H34N6O3/c1-20-8-6-9-22-15-16-31-27(26(20)22)36(24-10-7-17-35(18-24)29(38)39-30(2,3)4)28(37)23-13-11-21(12-14-23)25-19-34(5)33-32-25/h6,8-9,11-16,19,24H,7,10,17-18H2,1-5H3/t24-/m1/s1
InChIKeyJWNIZBURNPYPES-XMMPIXPASA-N
XLogP5.39
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[(4-iodobenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172532357
tert-butyl (3R)-3-[(2-fluoro-4-pyrazin-2-ylbenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172532080
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-(1-methyltriazol-4-yl)benzoyl]-[6-(methylcarbamoyl)isoquinolin-1-yl]amino]piperidine-1-carboxylate
CID 172532563
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-(5-methyltriazolo[4,5-b]pyridin-3-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172532993
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
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
methyl 5-[(6-chloro-8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]pyridine-2-carboxylate
CID 172532140
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
N-(6-fluoro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172531967

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate (CID 172533469) is tert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate is Cc1cccc2ccnc(N(C(=O)c3ccc(-c4cn(C)nn4)cc3)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c12.
What is the InChIKey of tert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is JWNIZBURNPYPES-XMMPIXPASA-N. The full InChI is InChI=1S/C30H34N6O3/c1-20-8-6-9-22-15-16-31-27(26(20)22)36(24-10-7-17-35(18-24)29(38)39-30(2,3)4)28(37)23-13-11-21(12-14-23)25-19-34(5)33-32-25/h6,8-9,11-16,19,24H,7,10,17-18H2,1-5H3/t24-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 526.64 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 172533469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).