tert-butyl N-amino-N-[2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]carbamate

C27H33N5O5 — CID 166118876

IUPACtert-butyl N-amino-N-[2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]carbamate
SMILESCOc1ccc(CN2CCc3c(cc(Cn4ccnc4)cc3N(N)C(=O)OC(C)(C)C)C2=O)c(OC)c1
InChIInChI=1S/C27H33N5O5/c1-27(2,3)37-26(34)32(28)23-13-18(15-30-11-9-29-17-30)12-22-21(23)8-10-31(25(22)33)16-19-6-7-20(35-4)14-24(19)36-5/h6-7,9,11-14,17H,8,10,15-16,28H2,1-5H3
InChIKeyWOZJDNLCOPPUET-UHFFFAOYSA-N
MW507.59 g/mol
LogP3.76
Rot. Bonds7

About tert-butyl N-amino-N-[2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]carbamate

tert-butyl N-amino-N-[2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]carbamate (PubChem CID 166118876) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is tert-butyl N-amino-N-[2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-[2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]carbamate
PubChem CID166118876
Molecular FormulaC27H33N5O5
Molecular Weight507.59 g/mol
Exact Mass507.25
IUPAC Nametert-butyl N-amino-N-[2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]carbamate
SMILESCOc1ccc(CN2CCc3c(cc(Cn4ccnc4)cc3N(N)C(=O)OC(C)(C)C)C2=O)c(OC)c1
InChIInChI=1S/C27H33N5O5/c1-27(2,3)37-26(34)32(28)23-13-18(15-30-11-9-29-17-30)12-22-21(23)8-10-31(25(22)33)16-19-6-7-20(35-4)14-24(19)36-5/h6-7,9,11-14,17H,8,10,15-16,28H2,1-5H3
InChIKeyWOZJDNLCOPPUET-UHFFFAOYSA-N
XLogP3.76
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-[2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]carbamate?
The IUPAC name of tert-butyl N-amino-N-[2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]carbamate (CID 166118876) is tert-butyl N-amino-N-[2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-amino-N-[2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-amino-N-[2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]carbamate is COc1ccc(CN2CCc3c(cc(Cn4ccnc4)cc3N(N)C(=O)OC(C)(C)C)C2=O)c(OC)c1.
What is the InChIKey of tert-butyl N-amino-N-[2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]carbamate?
The InChIKey is WOZJDNLCOPPUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-27(2,3)37-26(34)32(28)23-13-18(15-30-11-9-29-17-30)12-22-21(23)8-10-31(25(22)33)16-19-6-7-20(35-4)14-24(19)36-5/h6-7,9,11-14,17H,8,10,15-16,28H2,1-5H3.
What are the key properties of tert-butyl N-amino-N-[2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]carbamate?
tert-butyl N-amino-N-[2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]carbamate has a molecular weight of 507.59 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-[2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]carbamate is sourced from PubChem (CID 166118876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).