tert-butyl 5-[(2-methyl-4,5-dihydroimidazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H27N3O2 — CID 142805062

IUPACtert-butyl 5-[(2-methyl-4,5-dihydroimidazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1=NCCN1Cc1cccc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H27N3O2/c1-14-20-9-11-21(14)12-15-6-5-7-16-13-22(10-8-17(15)16)18(23)24-19(2,3)4/h5-7H,8-13H2,1-4H3
InChIKeyOMXBCIQSAJWKLC-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl 5-[(2-methyl-4,5-dihydroimidazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-[(2-methyl-4,5-dihydroimidazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 142805062) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl 5-[(2-methyl-4,5-dihydroimidazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(2-methyl-4,5-dihydroimidazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID142805062
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Nametert-butyl 5-[(2-methyl-4,5-dihydroimidazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1=NCCN1Cc1cccc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H27N3O2/c1-14-20-9-11-21(14)12-15-6-5-7-16-13-22(10-8-17(15)16)18(23)24-19(2,3)4/h5-7H,8-13H2,1-4H3
InChIKeyOMXBCIQSAJWKLC-UHFFFAOYSA-N
XLogP3.21
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2-methyl-4,5-dihydroimidazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-[(2-methyl-4,5-dihydroimidazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 142805062) is tert-butyl 5-[(2-methyl-4,5-dihydroimidazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(2-methyl-4,5-dihydroimidazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(2-methyl-4,5-dihydroimidazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1=NCCN1Cc1cccc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 5-[(2-methyl-4,5-dihydroimidazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is OMXBCIQSAJWKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-14-20-9-11-21(14)12-15-6-5-7-16-13-22(10-8-17(15)16)18(23)24-19(2,3)4/h5-7H,8-13H2,1-4H3.
What are the key properties of tert-butyl 5-[(2-methyl-4,5-dihydroimidazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-[(2-methyl-4,5-dihydroimidazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2-methyl-4,5-dihydroimidazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 142805062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).