tert-butyl N-[[4-[2-[benzyl(methyl)amino]-2-oxoethyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate

C27H33N3O5 — CID 68613397

IUPACtert-butyl N-[[4-[2-[benzyl(methyl)amino]-2-oxoethyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate
SMILESCOc1cc2c(CC(=O)N(C)Cc3ccccc3)cnc(CNC(=O)OC(C)(C)C)c2cc1OC
InChIInChI=1S/C27H33N3O5/c1-27(2,3)35-26(32)29-16-22-21-14-24(34-6)23(33-5)13-20(21)19(15-28-22)12-25(31)30(4)17-18-10-8-7-9-11-18/h7-11,13-15H,12,16-17H2,1-6H3,(H,29,32)
InChIKeyCLBSVUBVPKYUAR-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.48
Rot. Bonds8

About tert-butyl N-[[4-[2-[benzyl(methyl)amino]-2-oxoethyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate

tert-butyl N-[[4-[2-[benzyl(methyl)amino]-2-oxoethyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate (PubChem CID 68613397) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-[benzyl(methyl)amino]-2-oxoethyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-[benzyl(methyl)amino]-2-oxoethyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate
PubChem CID68613397
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Nametert-butyl N-[[4-[2-[benzyl(methyl)amino]-2-oxoethyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate
SMILESCOc1cc2c(CC(=O)N(C)Cc3ccccc3)cnc(CNC(=O)OC(C)(C)C)c2cc1OC
InChIInChI=1S/C27H33N3O5/c1-27(2,3)35-26(32)29-16-22-21-14-24(34-6)23(33-5)13-20(21)19(15-28-22)12-25(31)30(4)17-18-10-8-7-9-11-18/h7-11,13-15H,12,16-17H2,1-6H3,(H,29,32)
InChIKeyCLBSVUBVPKYUAR-UHFFFAOYSA-N
XLogP4.48
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[4-[2-[benzyl(methyl)amino]-2-oxoethyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[benzyl(methyl)carbamoyl]-6,8-dimethoxyisoquinolin-1-yl]methyl]carbamate
CID 68614645
tert-butyl N-[[4-[ethyl(methoxy)carbamoyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate
CID 87515439
tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 9226000
tert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate
CID 141101320
tert-butyl N-[[6,8-dimethoxy-4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]isoquinolin-1-yl]methyl]carbamate
CID 59341077
N-benzyl-2-(2,4-dimethoxyphenyl)-N-methylacetamide
CID 110767880
tert-butyl N-[2-[[benzyl(methyl)carbamoyl]amino]ethyl]carbamate
CID 60613829
tert-butyl N-[(4-methoxy-2-phenylmethoxyphenyl)methyl]carbamate
CID 68795475
tert-butyl N-[3-[methyl-[(4-phenylphenyl)methyl]amino]-3-oxopropyl]carbamate
CID 46588215
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
N-benzyl-N-methyl-3-(3,4,5-trimethoxyanilino)propanamide
CID 109020525
tert-butyl N-[3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 9277344

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-[benzyl(methyl)amino]-2-oxoethyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[2-[benzyl(methyl)amino]-2-oxoethyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate (CID 68613397) is tert-butyl N-[[4-[2-[benzyl(methyl)amino]-2-oxoethyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[2-[benzyl(methyl)amino]-2-oxoethyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[2-[benzyl(methyl)amino]-2-oxoethyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate is COc1cc2c(CC(=O)N(C)Cc3ccccc3)cnc(CNC(=O)OC(C)(C)C)c2cc1OC.
What is the InChIKey of tert-butyl N-[[4-[2-[benzyl(methyl)amino]-2-oxoethyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate?
The InChIKey is CLBSVUBVPKYUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-27(2,3)35-26(32)29-16-22-21-14-24(34-6)23(33-5)13-20(21)19(15-28-22)12-25(31)30(4)17-18-10-8-7-9-11-18/h7-11,13-15H,12,16-17H2,1-6H3,(H,29,32).
What are the key properties of tert-butyl N-[[4-[2-[benzyl(methyl)amino]-2-oxoethyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate?
tert-butyl N-[[4-[2-[benzyl(methyl)amino]-2-oxoethyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate has a molecular weight of 479.58 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-[benzyl(methyl)amino]-2-oxoethyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate is sourced from PubChem (CID 68613397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).