tert-butyl 7-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H26N4O2 — CID 75385405

IUPACtert-butyl 7-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1[nH]ncc1CNc1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C19H26N4O2/c1-13-16(11-21-22-13)10-20-17-6-5-14-7-8-23(12-15(14)9-17)18(24)25-19(2,3)4/h5-6,9,11,20H,7-8,10,12H2,1-4H3,(H,21,22)
InChIKeyDVYNOIZHMFTQPP-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.62
Rot. Bonds3

About tert-butyl 7-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 75385405) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is tert-butyl 7-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID75385405
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Nametert-butyl 7-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1[nH]ncc1CNc1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C19H26N4O2/c1-13-16(11-21-22-13)10-20-17-6-5-14-7-8-23(12-15(14)9-17)18(24)25-19(2,3)4/h5-6,9,11,20H,7-8,10,12H2,1-4H3,(H,21,22)
InChIKeyDVYNOIZHMFTQPP-UHFFFAOYSA-N
XLogP3.62
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 75385405) is tert-butyl 7-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1[nH]ncc1CNc1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 7-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is DVYNOIZHMFTQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-13-16(11-21-22-13)10-20-17-6-5-14-7-8-23(12-15(14)9-17)18(24)25-19(2,3)4/h5-6,9,11,20H,7-8,10,12H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl 7-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 75385405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).