tert-butyl 1,3-dibutyl-1H-isoquinoline-2-carboxylate

C22H33NO2 — CID 10427572

IUPACtert-butyl 1,3-dibutyl-1H-isoquinoline-2-carboxylate
SMILESCCCCC1=Cc2ccccc2C(CCCC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H33NO2/c1-6-8-13-18-16-17-12-10-11-14-19(17)20(15-9-7-2)23(18)21(24)25-22(3,4)5/h10-12,14,16,20H,6-9,13,15H2,1-5H3
InChIKeyLWYCKDJOPLZBLN-UHFFFAOYSA-N
MW343.51 g/mol
LogP6.70
Rot. Bonds6

About tert-butyl 1,3-dibutyl-1H-isoquinoline-2-carboxylate

tert-butyl 1,3-dibutyl-1H-isoquinoline-2-carboxylate (PubChem CID 10427572) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is tert-butyl 1,3-dibutyl-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,3-dibutyl-1H-isoquinoline-2-carboxylate
PubChem CID10427572
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Nametert-butyl 1,3-dibutyl-1H-isoquinoline-2-carboxylate
SMILESCCCCC1=Cc2ccccc2C(CCCC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H33NO2/c1-6-8-13-18-16-17-12-10-11-14-19(17)20(15-9-7-2)23(18)21(24)25-22(3,4)5/h10-12,14,16,20H,6-9,13,15H2,1-5H3
InChIKeyLWYCKDJOPLZBLN-UHFFFAOYSA-N
XLogP6.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,3-dibutyl-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 1,3-dibutyl-1H-isoquinoline-2-carboxylate (CID 10427572) is tert-butyl 1,3-dibutyl-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 1,3-dibutyl-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 1,3-dibutyl-1H-isoquinoline-2-carboxylate is CCCCC1=Cc2ccccc2C(CCCC)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1,3-dibutyl-1H-isoquinoline-2-carboxylate?
The InChIKey is LWYCKDJOPLZBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO2/c1-6-8-13-18-16-17-12-10-11-14-19(17)20(15-9-7-2)23(18)21(24)25-22(3,4)5/h10-12,14,16,20H,6-9,13,15H2,1-5H3.
What are the key properties of tert-butyl 1,3-dibutyl-1H-isoquinoline-2-carboxylate?
tert-butyl 1,3-dibutyl-1H-isoquinoline-2-carboxylate has a molecular weight of 343.51 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,3-dibutyl-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 10427572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).