tert-butyl 5-[(5-carbamoyl-2-pyridinyl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H23N3O4 — CID 59730065

IUPACtert-butyl 5-[(5-carbamoyl-2-pyridinyl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cccc2Oc2ccc(C(N)=O)cn2)C1
InChIInChI=1S/C20H23N3O4/c1-20(2,3)27-19(25)23-10-9-15-14(12-23)5-4-6-16(15)26-17-8-7-13(11-22-17)18(21)24/h4-8,11H,9-10,12H2,1-3H3,(H2,21,24)
InChIKeyGGACKYRTJUUKEP-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.27
Rot. Bonds3

About tert-butyl 5-[(5-carbamoyl-2-pyridinyl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-[(5-carbamoyl-2-pyridinyl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 59730065) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is tert-butyl 5-[(5-carbamoyl-2-pyridinyl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(5-carbamoyl-2-pyridinyl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID59730065
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Nametert-butyl 5-[(5-carbamoyl-2-pyridinyl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cccc2Oc2ccc(C(N)=O)cn2)C1
InChIInChI=1S/C20H23N3O4/c1-20(2,3)27-19(25)23-10-9-15-14(12-23)5-4-6-16(15)26-17-8-7-13(11-22-17)18(21)24/h4-8,11H,9-10,12H2,1-3H3,(H2,21,24)
InChIKeyGGACKYRTJUUKEP-UHFFFAOYSA-N
XLogP3.27
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-[(5-carbamoyl-2-pyridinyl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 5-(5-carbamoyl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 174431028
6-[(2-pentyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]pyridine-3-carboxamide
CID 68747034
tert-butyl 5-(3-iodopropoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 154621830
tert-butyl 5-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67376135
6-[[2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]pyridine-3-carboxamide
CID 68750583
tert-butyl 5-[(2-methyltetrazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126837447
tert-butyl 5-[2-[2-(5-bromopyrimidin-2-yl)oxyethyl-methylamino]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 154641170
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-(1-methylpyrrolidin-3-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825950
tert-butyl 2-(4-carbamoylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 118174370
tert-butyl 5-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825953

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(5-carbamoyl-2-pyridinyl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-[(5-carbamoyl-2-pyridinyl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 59730065) is tert-butyl 5-[(5-carbamoyl-2-pyridinyl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(5-carbamoyl-2-pyridinyl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(5-carbamoyl-2-pyridinyl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(cccc2Oc2ccc(C(N)=O)cn2)C1.
What is the InChIKey of tert-butyl 5-[(5-carbamoyl-2-pyridinyl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is GGACKYRTJUUKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-20(2,3)27-19(25)23-10-9-15-14(12-23)5-4-6-16(15)26-17-8-7-13(11-22-17)18(21)24/h4-8,11H,9-10,12H2,1-3H3,(H2,21,24).
What are the key properties of tert-butyl 5-[(5-carbamoyl-2-pyridinyl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-[(5-carbamoyl-2-pyridinyl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(5-carbamoyl-2-pyridinyl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 59730065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).