2-(3-bromopropylamino)-9-methoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizin-4-one

C17H21BrN2O2 — CID 10021730

IUPAC2-(3-bromopropylamino)-9-methoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizin-4-one
SMILESCOc1ccc2c(c1)CCN1C(=O)C=C(NCCCBr)CC21
InChIInChI=1S/C17H21BrN2O2/c1-22-14-3-4-15-12(9-14)5-8-20-16(15)10-13(11-17(20)21)19-7-2-6-18/h3-4,9,11,16,19H,2,5-8,10H2,1H3
InChIKeyQFKYULOXTLZSHK-UHFFFAOYSA-N
MW365.27 g/mol
LogP2.78
Rot. Bonds5

About 2-(3-bromopropylamino)-9-methoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizin-4-one

2-(3-bromopropylamino)-9-methoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizin-4-one (PubChem CID 10021730) has the molecular formula C17H21BrN2O2 and a molecular weight of 365.27 g/mol. Its IUPAC name is 2-(3-bromopropylamino)-9-methoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizin-4-one.

Molecular Properties

Compound Name2-(3-bromopropylamino)-9-methoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizin-4-one
PubChem CID10021730
Molecular FormulaC17H21BrN2O2
Molecular Weight365.27 g/mol
Exact Mass364.08
IUPAC Name2-(3-bromopropylamino)-9-methoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizin-4-one
SMILESCOc1ccc2c(c1)CCN1C(=O)C=C(NCCCBr)CC21
InChIInChI=1S/C17H21BrN2O2/c1-22-14-3-4-15-12(9-14)5-8-20-16(15)10-13(11-17(20)21)19-7-2-6-18/h3-4,9,11,16,19H,2,5-8,10H2,1H3
InChIKeyQFKYULOXTLZSHK-UHFFFAOYSA-N
XLogP2.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(11bS)-9-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 67568151
(1S,12R)-5-methoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15)-tetraene-14,16-dione
CID 933517
5-methoxy-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-16-one
CID 23262749
(2R,11bS)-9-methoxy-N-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 67567262
(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 163017135
(1R)-1-(3-bromopropyl)-6-methoxy-1,2,3,4-tetrahydronaphthalene
CID 129410305
10-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 23333695
1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)piperazine
CID 54914447
2-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-methylbutan-1-amine
CID 116995732
3-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropan-1-amine
CID 116995657
9-methoxy-1,2-dimethyl-3-propyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 142184615
3-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propan-1-ol
CID 116995680

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropylamino)-9-methoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizin-4-one?
The IUPAC name of 2-(3-bromopropylamino)-9-methoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizin-4-one (CID 10021730) is 2-(3-bromopropylamino)-9-methoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizin-4-one.
What is the SMILES notation for 2-(3-bromopropylamino)-9-methoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizin-4-one?
The canonical SMILES for 2-(3-bromopropylamino)-9-methoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizin-4-one is COc1ccc2c(c1)CCN1C(=O)C=C(NCCCBr)CC21.
What is the InChIKey of 2-(3-bromopropylamino)-9-methoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizin-4-one?
The InChIKey is QFKYULOXTLZSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2/c1-22-14-3-4-15-12(9-14)5-8-20-16(15)10-13(11-17(20)21)19-7-2-6-18/h3-4,9,11,16,19H,2,5-8,10H2,1H3.
What are the key properties of 2-(3-bromopropylamino)-9-methoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizin-4-one?
2-(3-bromopropylamino)-9-methoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizin-4-one has a molecular weight of 365.27 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropylamino)-9-methoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizin-4-one is sourced from PubChem (CID 10021730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).