tert-butyl 7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H26N4O3 — CID 138571443

IUPACtert-butyl 7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOCCn1nncc1-c1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C19H26N4O3/c1-19(2,3)26-18(24)22-8-7-14-5-6-15(11-16(14)13-22)17-12-20-21-23(17)9-10-25-4/h5-6,11-12H,7-10,13H2,1-4H3
InChIKeyBJMFPWTUIDFDMM-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.88
Rot. Bonds4

About tert-butyl 7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 138571443) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is tert-butyl 7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID138571443
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Nametert-butyl 7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOCCn1nncc1-c1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C19H26N4O3/c1-19(2,3)26-18(24)22-8-7-14-5-6-15(11-16(14)13-22)17-12-20-21-23(17)9-10-25-4/h5-6,11-12H,7-10,13H2,1-4H3
InChIKeyBJMFPWTUIDFDMM-UHFFFAOYSA-N
XLogP2.88
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate 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 tert-butyl 7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 138571443) is tert-butyl 7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COCCn1nncc1-c1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is BJMFPWTUIDFDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-19(2,3)26-18(24)22-8-7-14-5-6-15(11-16(14)13-22)17-12-20-21-23(17)9-10-25-4/h5-6,11-12H,7-10,13H2,1-4H3.
What are the key properties of tert-butyl 7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 138571443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).