2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate

C19H28N2O2 — CID 14107035

IUPAC2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
SMILESCC(C)COC(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1
InChIInChI=1S/C19H28N2O2/c1-14(2)13-23-19(22)20(3)16-9-11-21-10-8-15-6-4-5-7-17(15)18(21)12-16/h4-7,14,16,18H,8-13H2,1-3H3/t16-,18+/m1/s1
InChIKeyRAZUEGXAXYXYBC-AEFFLSMTSA-N
MW316.45 g/mol
LogP3.47
Rot. Bonds3

About 2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate

2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate (PubChem CID 14107035) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
PubChem CID14107035
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
SMILESCC(C)COC(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1
InChIInChI=1S/C19H28N2O2/c1-14(2)13-23-19(22)20(3)16-9-11-21-10-8-15-6-4-5-7-17(15)18(21)12-16/h4-7,14,16,18H,8-13H2,1-3H3/t16-,18+/m1/s1
InChIKeyRAZUEGXAXYXYBC-AEFFLSMTSA-N
XLogP3.47
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate?
The IUPAC name of 2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate (CID 14107035) is 2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate.
What is the SMILES notation for 2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate?
The canonical SMILES for 2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate is CC(C)COC(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1.
What is the InChIKey of 2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate?
The InChIKey is RAZUEGXAXYXYBC-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-14(2)13-23-19(22)20(3)16-9-11-21-10-8-15-6-4-5-7-17(15)18(21)12-16/h4-7,14,16,18H,8-13H2,1-3H3/t16-,18+/m1/s1.
What are the key properties of 2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate?
2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate has a molecular weight of 316.45 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate is sourced from PubChem (CID 14107035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).