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

C15H21N3O — CID 14107047

IUPAC1-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-methylurea
SMILESCN(C(N)=O)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1
InChIInChI=1S/C15H21N3O/c1-17(15(16)19)12-7-9-18-8-6-11-4-2-3-5-13(11)14(18)10-12/h2-5,12,14H,6-10H2,1H3,(H2,16,19)/t12-,14+/m1/s1
InChIKeyLEEMHQHVMAHNDN-OCCSQVGLSA-N
MW259.35 g/mol
LogP1.76
Rot. Bonds1

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

1-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-methylurea (PubChem CID 14107047) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-methylurea.

Molecular Properties

Compound Name1-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-methylurea
PubChem CID14107047
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-methylurea
SMILESCN(C(N)=O)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1
InChIInChI=1S/C15H21N3O/c1-17(15(16)19)12-7-9-18-8-6-11-4-2-3-5-13(11)14(18)10-12/h2-5,12,14H,6-10H2,1H3,(H2,16,19)/t12-,14+/m1/s1
InChIKeyLEEMHQHVMAHNDN-OCCSQVGLSA-N
XLogP1.76
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-methylurea?
The IUPAC name of 1-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-methylurea (CID 14107047) is 1-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-methylurea.
What is the SMILES notation for 1-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-methylurea?
The canonical SMILES for 1-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-methylurea is CN(C(N)=O)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1.
What is the InChIKey of 1-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-methylurea?
The InChIKey is LEEMHQHVMAHNDN-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H21N3O/c1-17(15(16)19)12-7-9-18-8-6-11-4-2-3-5-13(11)14(18)10-12/h2-5,12,14H,6-10H2,1H3,(H2,16,19)/t12-,14+/m1/s1.
What are the key properties of 1-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-methylurea?
1-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-methylurea has a molecular weight of 259.35 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-methylurea is sourced from PubChem (CID 14107047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).