tert-butyl 4-[2-(isoquinolin-1-ylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate

C32H40BN3O5 — CID 123838111

IUPACtert-butyl 4-[2-(isoquinolin-1-ylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(B3OC(C)(C)C(C)(C)O3)ccc2C(=O)Nc2nccc3ccccc23)CC1
InChIInChI=1S/C32H40BN3O5/c1-30(2,3)39-29(38)36-18-15-22(16-19-36)26-20-23(33-40-31(4,5)32(6,7)41-33)12-13-25(26)28(37)35-27-24-11-9-8-10-21(24)14-17-34-27/h8-14,17,20,22H,15-16,18-19H2,1-7H3,(H,34,35,37)
InChIKeyAOVXAKUSKZAHIC-UHFFFAOYSA-N
MW557.50 g/mol
LogP5.90
Rot. Bonds4

About tert-butyl 4-[2-(isoquinolin-1-ylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[2-(isoquinolin-1-ylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate (PubChem CID 123838111) has the molecular formula C32H40BN3O5 and a molecular weight of 557.50 g/mol. Its IUPAC name is tert-butyl 4-[2-(isoquinolin-1-ylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(isoquinolin-1-ylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
PubChem CID123838111
Molecular FormulaC32H40BN3O5
Molecular Weight557.50 g/mol
Exact Mass557.31
IUPAC Nametert-butyl 4-[2-(isoquinolin-1-ylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(B3OC(C)(C)C(C)(C)O3)ccc2C(=O)Nc2nccc3ccccc23)CC1
InChIInChI=1S/C32H40BN3O5/c1-30(2,3)39-29(38)36-18-15-22(16-19-36)26-20-23(33-40-31(4,5)32(6,7)41-33)12-13-25(26)28(37)35-27-24-11-9-8-10-21(24)14-17-34-27/h8-14,17,20,22H,15-16,18-19H2,1-7H3,(H,34,35,37)
InChIKeyAOVXAKUSKZAHIC-UHFFFAOYSA-N
XLogP5.90
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.50
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide
CID 10448986
4-methyl-N-(3-(pyridin-2-yl)isoquinolin-1-yl)benzamide
CID 10359831
3-[3-(Cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzamide
CID 68095483
N-cyclopentyl-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzamide
CID 71115061
Biphenyl-2,2'-dicarboxylic acid bis-[(3-methyl-pyridin-2-yl)-amide]
CID 1108359
3-methyl-N-(3-(pyridin-2-yl)isoquinolin-1-yl)benzamide
CID 14040417
3,5-Dimethyl-N-(3-pyridin-2-yl-isoquinolin-1-yl)-benzamide
CID 14040423
N-[(2S)-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-methylpropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 57411094
N-[(2R)-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-methylpropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 57411095
N-[7-[2-methyl-5-(morpholine-4-carbonyl)phenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 68095480
6-[5-(2-carbamoylphenyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 86305959
4-fluoro-N-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]isoquinolin-3-yl]benzamide
CID 138586398

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(isoquinolin-1-ylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(isoquinolin-1-ylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate (CID 123838111) is tert-butyl 4-[2-(isoquinolin-1-ylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(isoquinolin-1-ylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(isoquinolin-1-ylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(B3OC(C)(C)C(C)(C)O3)ccc2C(=O)Nc2nccc3ccccc23)CC1.
What is the InChIKey of tert-butyl 4-[2-(isoquinolin-1-ylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate?
The InChIKey is AOVXAKUSKZAHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40BN3O5/c1-30(2,3)39-29(38)36-18-15-22(16-19-36)26-20-23(33-40-31(4,5)32(6,7)41-33)12-13-25(26)28(37)35-27-24-11-9-8-10-21(24)14-17-34-27/h8-14,17,20,22H,15-16,18-19H2,1-7H3,(H,34,35,37).
What are the key properties of tert-butyl 4-[2-(isoquinolin-1-ylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(isoquinolin-1-ylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 557.50 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(isoquinolin-1-ylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 123838111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).