tert-butyl N-[[4-[ethyl(methoxy)carbamoyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate

C21H29N3O6 — CID 87515439

IUPACtert-butyl N-[[4-[ethyl(methoxy)carbamoyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate
SMILESCCN(OC)C(=O)c1cnc(CNC(=O)OC(C)(C)C)c2cc(OC)c(OC)cc12
InChIInChI=1S/C21H29N3O6/c1-8-24(29-7)19(25)15-11-22-16(12-23-20(26)30-21(2,3)4)14-10-18(28-6)17(27-5)9-13(14)15/h9-11H,8,12H2,1-7H3,(H,23,26)
InChIKeyWOXKTFUSDLNMDN-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.30
Rot. Bonds7

About tert-butyl N-[[4-[ethyl(methoxy)carbamoyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate

tert-butyl N-[[4-[ethyl(methoxy)carbamoyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate (PubChem CID 87515439) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is tert-butyl N-[[4-[ethyl(methoxy)carbamoyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[ethyl(methoxy)carbamoyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate
PubChem CID87515439
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Nametert-butyl N-[[4-[ethyl(methoxy)carbamoyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate
SMILESCCN(OC)C(=O)c1cnc(CNC(=O)OC(C)(C)C)c2cc(OC)c(OC)cc12
InChIInChI=1S/C21H29N3O6/c1-8-24(29-7)19(25)15-11-22-16(12-23-20(26)30-21(2,3)4)14-10-18(28-6)17(27-5)9-13(14)15/h9-11H,8,12H2,1-7H3,(H,23,26)
InChIKeyWOXKTFUSDLNMDN-UHFFFAOYSA-N
XLogP3.30
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate
CID 141101320
tert-butyl N-[[4-[2-[benzyl(methyl)amino]-2-oxoethyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate
CID 68613397
6,8-dimethoxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]isoquinoline-4-carboxylic acid
CID 59341098
tert-butyl N-[[4-[benzyl(methyl)carbamoyl]-6,8-dimethoxyisoquinolin-1-yl]methyl]carbamate
CID 68614645
tert-butyl N-[[3-(methoxymethyl)-5-methyl-2-pyridinyl]methyl]carbamate
CID 144897825
tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
CID 54777005
tert-butyl N-[[3-methoxy-4-[2-(methylamino)ethoxy]phenyl]methyl]carbamate
CID 10710098
tert-butyl N-[[4-(7,8-dimethoxyimidazo[4,5-c]quinolin-1-yl)phenyl]methyl]carbamate
CID 139504793
tert-butyl N-[3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-3-oxopropyl]carbamate
CID 49354339
tert-butyl N-[[2,4,6-trimethoxy-3,5-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 102224062
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]carbamate
CID 16740549

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[ethyl(methoxy)carbamoyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[ethyl(methoxy)carbamoyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate (CID 87515439) is tert-butyl N-[[4-[ethyl(methoxy)carbamoyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[ethyl(methoxy)carbamoyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[ethyl(methoxy)carbamoyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate is CCN(OC)C(=O)c1cnc(CNC(=O)OC(C)(C)C)c2cc(OC)c(OC)cc12.
What is the InChIKey of tert-butyl N-[[4-[ethyl(methoxy)carbamoyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate?
The InChIKey is WOXKTFUSDLNMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-8-24(29-7)19(25)15-11-22-16(12-23-20(26)30-21(2,3)4)14-10-18(28-6)17(27-5)9-13(14)15/h9-11H,8,12H2,1-7H3,(H,23,26).
What are the key properties of tert-butyl N-[[4-[ethyl(methoxy)carbamoyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate?
tert-butyl N-[[4-[ethyl(methoxy)carbamoyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate has a molecular weight of 419.48 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[ethyl(methoxy)carbamoyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate is sourced from PubChem (CID 87515439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).