[(E)-[(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]urea

C20H30N4O3 — CID 99643481

IUPAC[(E)-[(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]urea
SMILESCOc1cc2c(cc1OC)[C@H]1C/C(=N\NC(N)=O)[C@@H](CC(C)C)CN1CC2
InChIInChI=1S/C20H30N4O3/c1-12(2)7-14-11-24-6-5-13-8-18(26-3)19(27-4)9-15(13)17(24)10-16(14)22-23-20(21)25/h8-9,12,14,17H,5-7,10-11H2,1-4H3,(H3,21,23,25)/b22-16+/t14-,17+/m0/s1
InChIKeyUZYMRVUJWGYPGN-DJZOAUTKSA-N
MW374.49 g/mol
LogP2.69
Rot. Bonds5

About [(E)-[(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]urea

[(E)-[(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]urea (PubChem CID 99643481) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is [(E)-[(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]urea.

Molecular Properties

Compound Name[(E)-[(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]urea
PubChem CID99643481
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name[(E)-[(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]urea
SMILESCOc1cc2c(cc1OC)[C@H]1C/C(=N\NC(N)=O)[C@@H](CC(C)C)CN1CC2
InChIInChI=1S/C20H30N4O3/c1-12(2)7-14-11-24-6-5-13-8-18(26-3)19(27-4)9-15(13)17(24)10-16(14)22-23-20(21)25/h8-9,12,14,17H,5-7,10-11H2,1-4H3,(H3,21,23,25)/b22-16+/t14-,17+/m0/s1
InChIKeyUZYMRVUJWGYPGN-DJZOAUTKSA-N
XLogP2.69
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]urea with MolForge

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Related Compounds

N-[(Z)-[(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]pyridine-4-carboxamide
CID 51506298
(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 7059638
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;hydrochloride
CID 18913474
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;ethane
CID 143088515
(3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine
CID 56933725
(3S,11bS)-9-hydroxy-10-methoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 59272843
9-hydroxy-10-methoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 59272833
(3R,11bS)-3-(2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 73442841
(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2-carboxylic acid
CID 118302028
(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 161184875
[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl acetate
CID 153375131
2-ethyl-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol
CID 9345

Frequently Asked Questions

What is the IUPAC name of [(E)-[(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]urea?
The IUPAC name of [(E)-[(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]urea (CID 99643481) is [(E)-[(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]urea.
What is the SMILES notation for [(E)-[(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]urea?
The canonical SMILES for [(E)-[(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]urea is COc1cc2c(cc1OC)[C@H]1C/C(=N\NC(N)=O)[C@@H](CC(C)C)CN1CC2.
What is the InChIKey of [(E)-[(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]urea?
The InChIKey is UZYMRVUJWGYPGN-DJZOAUTKSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-12(2)7-14-11-24-6-5-13-8-18(26-3)19(27-4)9-15(13)17(24)10-16(14)22-23-20(21)25/h8-9,12,14,17H,5-7,10-11H2,1-4H3,(H3,21,23,25)/b22-16+/t14-,17+/m0/s1.
What are the key properties of [(E)-[(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]urea?
[(E)-[(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]urea has a molecular weight of 374.49 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]urea is sourced from PubChem (CID 99643481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).