tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexyl]carbamate

C21H32N2O2 — CID 72736379

IUPACtert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C21H32N2O2/c1-21(2,3)25-20(24)22-19-10-8-16(9-11-19)14-23-13-12-17-6-4-5-7-18(17)15-23/h4-7,16,19H,8-15H2,1-3H3,(H,22,24)
InChIKeyPFJXVYZMCGALGZ-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.13
Rot. Bonds3

About tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexyl]carbamate

tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexyl]carbamate (PubChem CID 72736379) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexyl]carbamate
PubChem CID72736379
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Nametert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C21H32N2O2/c1-21(2,3)25-20(24)22-19-10-8-16(9-11-19)14-23-13-12-17-6-4-5-7-18(17)15-23/h4-7,16,19H,8-15H2,1-3H3,(H,22,24)
InChIKeyPFJXVYZMCGALGZ-UHFFFAOYSA-N
XLogP4.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexyl]carbamate (CID 72736379) is tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CN2CCc3ccccc3C2)CC1.
What is the InChIKey of tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexyl]carbamate?
The InChIKey is PFJXVYZMCGALGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-21(2,3)25-20(24)22-19-10-8-16(9-11-19)14-23-13-12-17-6-4-5-7-18(17)15-23/h4-7,16,19H,8-15H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexyl]carbamate?
tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexyl]carbamate has a molecular weight of 344.50 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexyl]carbamate is sourced from PubChem (CID 72736379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).