tert-butyl N-[2,2-dimethyl-5-[(6-octyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-5-yl]carbamate

C29H48N2O4 — CID 86661768

IUPACtert-butyl N-[2,2-dimethyl-5-[(6-octyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-5-yl]carbamate
SMILESCCCCCCCCc1ccc2c(c1)CCN(CC1(NC(=O)OC(C)(C)C)COC(C)(C)OC1)C2
InChIInChI=1S/C29H48N2O4/c1-7-8-9-10-11-12-13-23-14-15-25-19-31(17-16-24(25)18-23)20-29(21-33-28(5,6)34-22-29)30-26(32)35-27(2,3)4/h14-15,18H,7-13,16-17,19-22H2,1-6H3,(H,30,32)
InChIKeyAEZFUYAFQYVBSM-UHFFFAOYSA-N
MW488.71 g/mol
LogP5.99
Rot. Bonds10

About tert-butyl N-[2,2-dimethyl-5-[(6-octyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-5-yl]carbamate

tert-butyl N-[2,2-dimethyl-5-[(6-octyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-5-yl]carbamate (PubChem CID 86661768) has the molecular formula C29H48N2O4 and a molecular weight of 488.71 g/mol. Its IUPAC name is tert-butyl N-[2,2-dimethyl-5-[(6-octyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-dimethyl-5-[(6-octyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-5-yl]carbamate
PubChem CID86661768
Molecular FormulaC29H48N2O4
Molecular Weight488.71 g/mol
Exact Mass488.36
IUPAC Nametert-butyl N-[2,2-dimethyl-5-[(6-octyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-5-yl]carbamate
SMILESCCCCCCCCc1ccc2c(c1)CCN(CC1(NC(=O)OC(C)(C)C)COC(C)(C)OC1)C2
InChIInChI=1S/C29H48N2O4/c1-7-8-9-10-11-12-13-23-14-15-25-19-31(17-16-24(25)18-23)20-29(21-33-28(5,6)34-22-29)30-26(32)35-27(2,3)4/h14-15,18H,7-13,16-17,19-22H2,1-6H3,(H,30,32)
InChIKeyAEZFUYAFQYVBSM-UHFFFAOYSA-N
XLogP5.99
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-dimethyl-5-[(6-octyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2,2-dimethyl-5-[(6-octyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-5-yl]carbamate (CID 86661768) is tert-butyl N-[2,2-dimethyl-5-[(6-octyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-dimethyl-5-[(6-octyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-dimethyl-5-[(6-octyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-5-yl]carbamate is CCCCCCCCc1ccc2c(c1)CCN(CC1(NC(=O)OC(C)(C)C)COC(C)(C)OC1)C2.
What is the InChIKey of tert-butyl N-[2,2-dimethyl-5-[(6-octyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-5-yl]carbamate?
The InChIKey is AEZFUYAFQYVBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N2O4/c1-7-8-9-10-11-12-13-23-14-15-25-19-31(17-16-24(25)18-23)20-29(21-33-28(5,6)34-22-29)30-26(32)35-27(2,3)4/h14-15,18H,7-13,16-17,19-22H2,1-6H3,(H,30,32).
What are the key properties of tert-butyl N-[2,2-dimethyl-5-[(6-octyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-5-yl]carbamate?
tert-butyl N-[2,2-dimethyl-5-[(6-octyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-5-yl]carbamate has a molecular weight of 488.71 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,2-dimethyl-5-[(6-octyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 86661768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).