tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C20H26N2O4 — CID 58972974

IUPACtert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1ccc2ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C20H26N2O4/c1-13-8-9-14-10-11-21-16(15(14)12-13)22(17(23)25-19(2,3)4)18(24)26-20(5,6)7/h8-12H,1-7H3
InChIKeySMEHSPXPMXMAFH-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.22
Rot. Bonds1

About tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 58972974) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID58972974
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Nametert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1ccc2ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C20H26N2O4/c1-13-8-9-14-10-11-21-16(15(14)12-13)22(17(23)25-19(2,3)4)18(24)26-20(5,6)7/h8-12H,1-7H3
InChIKeySMEHSPXPMXMAFH-UHFFFAOYSA-N
XLogP5.22
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[7-(azidomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58972934
tert-butyl N-[6-(2-aminoethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 154608024
tert-butyl N-[5-[(7-chloroisoquinolin-1-yl)-methylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 122451778
[6-(dibenzylamino)-7-fluoroisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 118093061
tert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 174161634
1-fluoro-7-methylisoquinoline
CID 150517558
methyl 7-methylisoquinoline-1-carboxylate
CID 82572057
tert-butyl N-amino-N-(6-bromoisoquinolin-1-yl)carbamate
CID 174579707
(3-fluoro-4-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 174161572
tert-butyl N-[4-(aminomethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171568778
2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methylisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid
CID 58789300
tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 75529918

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 58972974) is tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1ccc2ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is SMEHSPXPMXMAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-13-8-9-14-10-11-21-16(15(14)12-13)22(17(23)25-19(2,3)4)18(24)26-20(5,6)7/h8-12H,1-7H3.
What are the key properties of tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 358.44 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 58972974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).