2,2-dimethylpropyl N-[3-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate

C31H37N5O5 — CID 67284933

IUPAC2,2-dimethylpropyl N-[3-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate
SMILESCc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(=O)CCNC(=O)OCC(C)(C)C)C2
InChIInChI=1S/C31H37N5O5/c1-19(2)40-26-10-8-21(15-23(26)16-32)29-34-28(35-41-29)25-9-7-22-17-36(14-12-24(22)20(25)3)27(37)11-13-33-30(38)39-18-31(4,5)6/h7-10,15,19H,11-14,17-18H2,1-6H3,(H,33,38)
InChIKeyUPASPGSTTYTIOS-UHFFFAOYSA-N
MW559.67 g/mol
LogP5.42
Rot. Bonds8

About 2,2-dimethylpropyl N-[3-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate

2,2-dimethylpropyl N-[3-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate (PubChem CID 67284933) has the molecular formula C31H37N5O5 and a molecular weight of 559.67 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[3-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[3-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate
PubChem CID67284933
Molecular FormulaC31H37N5O5
Molecular Weight559.67 g/mol
Exact Mass559.28
IUPAC Name2,2-dimethylpropyl N-[3-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate
SMILESCc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(=O)CCNC(=O)OCC(C)(C)C)C2
InChIInChI=1S/C31H37N5O5/c1-19(2)40-26-10-8-21(15-23(26)16-32)29-34-28(35-41-29)25-9-7-22-17-36(14-12-24(22)20(25)3)27(37)11-13-33-30(38)39-18-31(4,5)6/h7-10,15,19H,11-14,17-18H2,1-6H3,(H,33,38)
InChIKeyUPASPGSTTYTIOS-UHFFFAOYSA-N
XLogP5.42
TPSA130.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,2-dimethylpropyl N-[3-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[3-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[3-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate (CID 67284933) is 2,2-dimethylpropyl N-[3-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[3-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[3-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate is Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(=O)CCNC(=O)OCC(C)(C)C)C2.
What is the InChIKey of 2,2-dimethylpropyl N-[3-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate?
The InChIKey is UPASPGSTTYTIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O5/c1-19(2)40-26-10-8-21(15-23(26)16-32)29-34-28(35-41-29)25-9-7-22-17-36(14-12-24(22)20(25)3)27(37)11-13-33-30(38)39-18-31(4,5)6/h7-10,15,19H,11-14,17-18H2,1-6H3,(H,33,38).
What are the key properties of 2,2-dimethylpropyl N-[3-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate?
2,2-dimethylpropyl N-[3-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate has a molecular weight of 559.67 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-[3-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 67284933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).