ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate

C27H32BN3O5 — CID 174027316

IUPACethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate
SMILESCCOC(=O)NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C27H32BN3O5/c1-6-34-25(33)30-17-23(24(32)31-22-12-9-20-16-29-14-13-19(20)15-22)18-7-10-21(11-8-18)28-35-26(2,3)27(4,5)36-28/h7-16,23H,6,17H2,1-5H3,(H,30,33)(H,31,32)
InChIKeyCXEFZJWBHIPRHO-UHFFFAOYSA-N
MW489.38 g/mol
LogP4.00
Rot. Bonds7

About ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate

ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate (PubChem CID 174027316) has the molecular formula C27H32BN3O5 and a molecular weight of 489.38 g/mol. Its IUPAC name is ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate
PubChem CID174027316
Molecular FormulaC27H32BN3O5
Molecular Weight489.38 g/mol
Exact Mass489.24
IUPAC Nameethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate
SMILESCCOC(=O)NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C27H32BN3O5/c1-6-34-25(33)30-17-23(24(32)31-22-12-9-20-16-29-14-13-19(20)15-22)18-7-10-21(11-8-18)28-35-26(2,3)27(4,5)36-28/h7-16,23H,6,17H2,1-5H3,(H,30,33)(H,31,32)
InChIKeyCXEFZJWBHIPRHO-UHFFFAOYSA-N
XLogP4.00
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.38
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(trimethyl-λ4-sulfanyl)ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate
CID 174027254
tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
CID 122468504
ethyl N-isoquinolin-6-ylcarbamate
CID 22674074
[5-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl]boronic acid;3-amino-N-isoquinolin-6-yl-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide;2,3-dimethylbutane-2,3-diol;methane
CID 167631353
methyl 2-[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate
CID 59563762
[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl acetate;methane
CID 159006594
(2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 86270792
4-amino-2-(4-hydroxyphenyl)-N-isoquinolin-6-ylbutanamide
CID 59563818
(2R)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide
CID 139553989
tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
CID 59563789
3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide
CID 59563754
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid
CID 155582908

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate?
The IUPAC name of ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate (CID 174027316) is ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate.
What is the SMILES notation for ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate?
The canonical SMILES for ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate is CCOC(=O)NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate?
The InChIKey is CXEFZJWBHIPRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BN3O5/c1-6-34-25(33)30-17-23(24(32)31-22-12-9-20-16-29-14-13-19(20)15-22)18-7-10-21(11-8-18)28-35-26(2,3)27(4,5)36-28/h7-16,23H,6,17H2,1-5H3,(H,30,33)(H,31,32).
What are the key properties of ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate?
ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate has a molecular weight of 489.38 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate is sourced from PubChem (CID 174027316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).