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

C17H23N5O3 — CID 126837447

IUPACtert-butyl 5-[(2-methyltetrazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCn1nnc(COc2cccc3c2CCN(C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C17H23N5O3/c1-17(2,3)25-16(23)22-9-8-13-12(10-22)6-5-7-14(13)24-11-15-18-20-21(4)19-15/h5-7H,8-11H2,1-4H3
InChIKeyXMPVCVXOWUMPQS-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.08
Rot. Bonds3

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

tert-butyl 5-[(2-methyltetrazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 126837447) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is tert-butyl 5-[(2-methyltetrazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(2-methyltetrazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID126837447
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Nametert-butyl 5-[(2-methyltetrazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCn1nnc(COc2cccc3c2CCN(C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C17H23N5O3/c1-17(2,3)25-16(23)22-9-8-13-12(10-22)6-5-7-14(13)24-11-15-18-20-21(4)19-15/h5-7H,8-11H2,1-4H3
InChIKeyXMPVCVXOWUMPQS-UHFFFAOYSA-N
XLogP2.08
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 5-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67376135
tert-butyl 5-(3-iodopropoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 154621830
tert-butyl 5-[(5-carbamoyl-2-pyridinyl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59730065
tert-butyl 5-[2-[2-(5-bromopyrimidin-2-yl)oxyethyl-methylamino]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 154641170
tert-butyl 5-(1-methylpyrrolidin-3-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825950
tert-butyl 5-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825953
tert-butyl 8-(2-aminoethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162343736
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
tert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane
CID 145043081
tert-butyl 5-(5-carbamoyl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 174431028
tert-butyl 5-(1-benzylpyrrolidin-2-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91462677
2-amino-6-[(2-methyltetrazol-5-yl)methoxy]benzoic acid
CID 107341596

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2-methyltetrazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-[(2-methyltetrazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 126837447) is tert-butyl 5-[(2-methyltetrazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(2-methyltetrazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(2-methyltetrazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cn1nnc(COc2cccc3c2CCN(C(=O)OC(C)(C)C)C3)n1.
What is the InChIKey of tert-butyl 5-[(2-methyltetrazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is XMPVCVXOWUMPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-17(2,3)25-16(23)22-9-8-13-12(10-22)6-5-7-14(13)24-11-15-18-20-21(4)19-15/h5-7H,8-11H2,1-4H3.
What are the key properties of tert-butyl 5-[(2-methyltetrazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-[(2-methyltetrazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2-methyltetrazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 126837447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).