4-(1-benzofuran-2-yl)-8-chloro-N-cyclohexylisoquinolin-6-amine;tert-butyl carbamate;ethane

C30H38ClN3O3 — CID 145136231

IUPAC4-(1-benzofuran-2-yl)-8-chloro-N-cyclohexylisoquinolin-6-amine;tert-butyl carbamate;ethane
SMILESCC.CC(C)(C)OC(N)=O.Clc1cc(NC2CCCCC2)cc2c(-c3cc4ccccc4o3)cncc12
InChIInChI=1S/C23H21ClN2O.C5H11NO2.C2H6/c24-21-12-17(26-16-7-2-1-3-8-16)11-18-19(21)13-25-14-20(18)23-10-15-6-4-5-9-22(15)27-23;1-5(2,3)8-4(6)7;1-2/h4-6,9-14,16,26H,1-3,7-8H2;1-3H3,(H2,6,7);1-2H3
InChIKeyBREPQFNZEZHJJO-UHFFFAOYSA-N
MW524.11 g/mol
LogP8.95
Rot. Bonds3

About 4-(1-benzofuran-2-yl)-8-chloro-N-cyclohexylisoquinolin-6-amine;tert-butyl carbamate;ethane

4-(1-benzofuran-2-yl)-8-chloro-N-cyclohexylisoquinolin-6-amine;tert-butyl carbamate;ethane (PubChem CID 145136231) has the molecular formula C30H38ClN3O3 and a molecular weight of 524.11 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-8-chloro-N-cyclohexylisoquinolin-6-amine;tert-butyl carbamate;ethane.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-8-chloro-N-cyclohexylisoquinolin-6-amine;tert-butyl carbamate;ethane
PubChem CID145136231
Molecular FormulaC30H38ClN3O3
Molecular Weight524.11 g/mol
Exact Mass523.26
IUPAC Name4-(1-benzofuran-2-yl)-8-chloro-N-cyclohexylisoquinolin-6-amine;tert-butyl carbamate;ethane
SMILESCC.CC(C)(C)OC(N)=O.Clc1cc(NC2CCCCC2)cc2c(-c3cc4ccccc4o3)cncc12
InChIInChI=1S/C23H21ClN2O.C5H11NO2.C2H6/c24-21-12-17(26-16-7-2-1-3-8-16)11-18-19(21)13-25-14-20(18)23-10-15-6-4-5-9-22(15)27-23;1-5(2,3)8-4(6)7;1-2/h4-6,9-14,16,26H,1-3,7-8H2;1-3H3,(H2,6,7);1-2H3
InChIKeyBREPQFNZEZHJJO-UHFFFAOYSA-N
XLogP8.95
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.11
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-8-chloro-N-cyclohexylisoquinolin-6-amine;tert-butyl carbamate;ethane?
The IUPAC name of 4-(1-benzofuran-2-yl)-8-chloro-N-cyclohexylisoquinolin-6-amine;tert-butyl carbamate;ethane (CID 145136231) is 4-(1-benzofuran-2-yl)-8-chloro-N-cyclohexylisoquinolin-6-amine;tert-butyl carbamate;ethane.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-8-chloro-N-cyclohexylisoquinolin-6-amine;tert-butyl carbamate;ethane?
The canonical SMILES for 4-(1-benzofuran-2-yl)-8-chloro-N-cyclohexylisoquinolin-6-amine;tert-butyl carbamate;ethane is CC.CC(C)(C)OC(N)=O.Clc1cc(NC2CCCCC2)cc2c(-c3cc4ccccc4o3)cncc12.
What is the InChIKey of 4-(1-benzofuran-2-yl)-8-chloro-N-cyclohexylisoquinolin-6-amine;tert-butyl carbamate;ethane?
The InChIKey is BREPQFNZEZHJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O.C5H11NO2.C2H6/c24-21-12-17(26-16-7-2-1-3-8-16)11-18-19(21)13-25-14-20(18)23-10-15-6-4-5-9-22(15)27-23;1-5(2,3)8-4(6)7;1-2/h4-6,9-14,16,26H,1-3,7-8H2;1-3H3,(H2,6,7);1-2H3.
What are the key properties of 4-(1-benzofuran-2-yl)-8-chloro-N-cyclohexylisoquinolin-6-amine;tert-butyl carbamate;ethane?
4-(1-benzofuran-2-yl)-8-chloro-N-cyclohexylisoquinolin-6-amine;tert-butyl carbamate;ethane has a molecular weight of 524.11 g/mol, XLogP of 8.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-8-chloro-N-cyclohexylisoquinolin-6-amine;tert-butyl carbamate;ethane is sourced from PubChem (CID 145136231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).