methyl 2-[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate

C26H29N3O6 — CID 59563762

IUPACmethyl 2-[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(CNC(=O)OC(C)(C)C)C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C26H29N3O6/c1-26(2,3)35-25(32)28-15-22(17-6-9-21(10-7-17)34-16-23(30)33-4)24(31)29-20-8-5-19-14-27-12-11-18(19)13-20/h5-14,22H,15-16H2,1-4H3,(H,28,32)(H,29,31)
InChIKeyKZSRMXJRDWCAKM-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.03
Rot. Bonds8

About methyl 2-[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate

methyl 2-[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate (PubChem CID 59563762) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is methyl 2-[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate
PubChem CID59563762
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Namemethyl 2-[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(CNC(=O)OC(C)(C)C)C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C26H29N3O6/c1-26(2,3)35-25(32)28-15-22(17-6-9-21(10-7-17)34-16-23(30)33-4)24(31)29-20-8-5-19-14-27-12-11-18(19)13-20/h5-14,22H,15-16H2,1-4H3,(H,28,32)(H,29,31)
InChIKeyKZSRMXJRDWCAKM-UHFFFAOYSA-N
XLogP4.03
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
CID 122468504
tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
CID 59563789
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
[4-[1-isoquinolin-6-ylsulfinamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methoxysulfanium
CID 154688318
3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide
CID 127030602
tert-butyl N-[(2S)-3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate
CID 129379308
tert-butyl N-[(1S,2R)-2-hydroxy-3-(isoquinolin-6-ylamino)-3-oxo-1-phenylpropyl]carbamate
CID 141199505
[(2S)-2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl] N-tert-butylcarbamate
CID 175545749
tert-butyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-N-methylcarbamate
CID 59563752
[2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] N-[3-(isoquinolin-6-ylamino)-3-oxo-2-phenylpropyl]carbamate
CID 70833176
[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 7-[2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 123777187
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate (CID 59563762) is methyl 2-[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate is COC(=O)COc1ccc(C(CNC(=O)OC(C)(C)C)C(=O)Nc2ccc3cnccc3c2)cc1.
What is the InChIKey of methyl 2-[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate?
The InChIKey is KZSRMXJRDWCAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-26(2,3)35-25(32)28-15-22(17-6-9-21(10-7-17)34-16-23(30)33-4)24(31)29-20-8-5-19-14-27-12-11-18(19)13-20/h5-14,22H,15-16H2,1-4H3,(H,28,32)(H,29,31).
What are the key properties of methyl 2-[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate?
methyl 2-[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate has a molecular weight of 479.53 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate is sourced from PubChem (CID 59563762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).