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

C20H31N3O2 — CID 71062411

IUPACtert-butyl 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN1CCN(CC2Cc3ccccc3CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H31N3O2/c1-20(2,3)25-19(24)23-14-17-8-6-5-7-16(17)13-18(23)15-22-11-9-21(4)10-12-22/h5-8,18H,9-15H2,1-4H3
InChIKeyVPHIHBOIKFEOPG-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.60
Rot. Bonds2

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

tert-butyl 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 71062411) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is tert-butyl 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID71062411
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Nametert-butyl 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN1CCN(CC2Cc3ccccc3CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H31N3O2/c1-20(2,3)25-19(24)23-14-17-8-6-5-7-16(17)13-18(23)15-22-11-9-21(4)10-12-22/h5-8,18H,9-15H2,1-4H3
InChIKeyVPHIHBOIKFEOPG-UHFFFAOYSA-N
XLogP2.60
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 71062411) is tert-butyl 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CN1CCN(CC2Cc3ccccc3CN2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VPHIHBOIKFEOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-20(2,3)25-19(24)23-14-17-8-6-5-7-16(17)13-18(23)15-22-11-9-21(4)10-12-22/h5-8,18H,9-15H2,1-4H3.
What are the key properties of tert-butyl 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 345.49 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 71062411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).