tert-butyl N-[[4-[benzyl(methyl)carbamoyl]-6,8-dimethoxyisoquinolin-1-yl]methyl]carbamate

C26H31N3O5 — CID 68614645

IUPACtert-butyl N-[[4-[benzyl(methyl)carbamoyl]-6,8-dimethoxyisoquinolin-1-yl]methyl]carbamate
SMILESCOc1cc(OC)c2c(CNC(=O)OC(C)(C)C)ncc(C(=O)N(C)Cc3ccccc3)c2c1
InChIInChI=1S/C26H31N3O5/c1-26(2,3)34-25(31)28-15-21-23-19(12-18(32-5)13-22(23)33-6)20(14-27-21)24(30)29(4)16-17-10-8-7-9-11-17/h7-14H,15-16H2,1-6H3,(H,28,31)
InChIKeyZMOBAWOBDDLRRI-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.55
Rot. Bonds7

About tert-butyl N-[[4-[benzyl(methyl)carbamoyl]-6,8-dimethoxyisoquinolin-1-yl]methyl]carbamate

tert-butyl N-[[4-[benzyl(methyl)carbamoyl]-6,8-dimethoxyisoquinolin-1-yl]methyl]carbamate (PubChem CID 68614645) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is tert-butyl N-[[4-[benzyl(methyl)carbamoyl]-6,8-dimethoxyisoquinolin-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[benzyl(methyl)carbamoyl]-6,8-dimethoxyisoquinolin-1-yl]methyl]carbamate
PubChem CID68614645
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Nametert-butyl N-[[4-[benzyl(methyl)carbamoyl]-6,8-dimethoxyisoquinolin-1-yl]methyl]carbamate
SMILESCOc1cc(OC)c2c(CNC(=O)OC(C)(C)C)ncc(C(=O)N(C)Cc3ccccc3)c2c1
InChIInChI=1S/C26H31N3O5/c1-26(2,3)34-25(31)28-15-21-23-19(12-18(32-5)13-22(23)33-6)20(14-27-21)24(30)29(4)16-17-10-8-7-9-11-17/h7-14H,15-16H2,1-6H3,(H,28,31)
InChIKeyZMOBAWOBDDLRRI-UHFFFAOYSA-N
XLogP4.55
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[4-[benzyl(methyl)carbamoyl]-6,8-dimethoxyisoquinolin-1-yl]methyl]carbamate with MolForge

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Related Compounds

6,8-dimethoxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]isoquinoline-4-carboxylic acid
CID 59341098
tert-butyl N-[[6,8-dimethoxy-4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]isoquinolin-1-yl]methyl]carbamate
CID 59341077
tert-butyl N-[[4-[2-[benzyl(methyl)amino]-2-oxoethyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate
CID 68613397
tert-butyl N-[(4-methoxy-2-phenylmethoxyphenyl)methyl]carbamate
CID 68795475
tert-butyl N-[[4-[ethyl(methoxy)carbamoyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate
CID 87515439
tert-butyl N-[2-[[benzyl(methyl)carbamoyl]amino]ethyl]carbamate
CID 60613829
1-(aminomethyl)-6,8-dimethoxy-N-[(4-methoxyphenyl)methyl]isoquinoline-4-carboxamide;hydrochloride
CID 68613433
N-benzyl-3,4,5-trimethoxy-N-methylbenzamide
CID 669607
N-benzyl-6-[2-(3-methoxyphenyl)ethylamino]-N-methylpyridine-3-carboxamide
CID 109156352
3-[1-(aminomethyl)-6,8-dimethoxyisoquinolin-4-yl]-1-methyl-1-(pyridin-3-ylmethyl)urea
CID 59341069
tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 9226000
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[benzyl(methyl)carbamoyl]-6,8-dimethoxyisoquinolin-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[benzyl(methyl)carbamoyl]-6,8-dimethoxyisoquinolin-1-yl]methyl]carbamate (CID 68614645) is tert-butyl N-[[4-[benzyl(methyl)carbamoyl]-6,8-dimethoxyisoquinolin-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[benzyl(methyl)carbamoyl]-6,8-dimethoxyisoquinolin-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[benzyl(methyl)carbamoyl]-6,8-dimethoxyisoquinolin-1-yl]methyl]carbamate is COc1cc(OC)c2c(CNC(=O)OC(C)(C)C)ncc(C(=O)N(C)Cc3ccccc3)c2c1.
What is the InChIKey of tert-butyl N-[[4-[benzyl(methyl)carbamoyl]-6,8-dimethoxyisoquinolin-1-yl]methyl]carbamate?
The InChIKey is ZMOBAWOBDDLRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-26(2,3)34-25(31)28-15-21-23-19(12-18(32-5)13-22(23)33-6)20(14-27-21)24(30)29(4)16-17-10-8-7-9-11-17/h7-14H,15-16H2,1-6H3,(H,28,31).
What are the key properties of tert-butyl N-[[4-[benzyl(methyl)carbamoyl]-6,8-dimethoxyisoquinolin-1-yl]methyl]carbamate?
tert-butyl N-[[4-[benzyl(methyl)carbamoyl]-6,8-dimethoxyisoquinolin-1-yl]methyl]carbamate has a molecular weight of 465.55 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[benzyl(methyl)carbamoyl]-6,8-dimethoxyisoquinolin-1-yl]methyl]carbamate is sourced from PubChem (CID 68614645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).