tert-butyl 7-[3-methoxy-1-(1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C25H30N4O4 — CID 135264048

IUPACtert-butyl 7-[3-methoxy-1-(1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)CC(c1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2)c1ccc2c(c1)nnn2C
InChIInChI=1S/C25H30N4O4/c1-25(2,3)33-24(31)29-11-10-16-6-7-17(12-19(16)15-29)20(14-23(30)32-5)18-8-9-22-21(13-18)26-27-28(22)4/h6-9,12-13,20H,10-11,14-15H2,1-5H3
InChIKeyLKOCBYHHIOPEED-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl 7-[3-methoxy-1-(1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[3-methoxy-1-(1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 135264048) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is tert-butyl 7-[3-methoxy-1-(1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[3-methoxy-1-(1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID135264048
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Nametert-butyl 7-[3-methoxy-1-(1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)CC(c1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2)c1ccc2c(c1)nnn2C
InChIInChI=1S/C25H30N4O4/c1-25(2,3)33-24(31)29-11-10-16-6-7-17(12-19(16)15-29)20(14-23(30)32-5)18-8-9-22-21(13-18)26-27-28(22)4/h6-9,12-13,20H,10-11,14-15H2,1-5H3
InChIKeyLKOCBYHHIOPEED-UHFFFAOYSA-N
XLogP3.96
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-methoxy-1-(1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[3-methoxy-1-(1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 135264048) is tert-butyl 7-[3-methoxy-1-(1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[3-methoxy-1-(1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[3-methoxy-1-(1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)CC(c1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2)c1ccc2c(c1)nnn2C.
What is the InChIKey of tert-butyl 7-[3-methoxy-1-(1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is LKOCBYHHIOPEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-25(2,3)33-24(31)29-11-10-16-6-7-17(12-19(16)15-29)20(14-23(30)32-5)18-8-9-22-21(13-18)26-27-28(22)4/h6-9,12-13,20H,10-11,14-15H2,1-5H3.
What are the key properties of tert-butyl 7-[3-methoxy-1-(1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-[3-methoxy-1-(1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-methoxy-1-(1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 135264048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).