(14aR)-3,6,7-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine;hydrochloride

C24H28ClNO3 — CID 52939851

IUPAC(14aR)-3,6,7-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine;hydrochloride
SMILESCOc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CN1CCCC[C@@H]1C3.Cl
InChIInChI=1S/C24H27NO3.ClH/c1-26-16-7-8-17-18-10-15-6-4-5-9-25(15)14-22(18)21-13-24(28-3)23(27-2)12-20(21)19(17)11-16;/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3;1H/t15-;/m1./s1
InChIKeyPJOSNBIIQOVWGZ-XFULWGLBSA-N
MW413.95 g/mol
LogP5.35
Rot. Bonds3

About (14aR)-3,6,7-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine;hydrochloride

(14aR)-3,6,7-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine;hydrochloride (PubChem CID 52939851) has the molecular formula C24H28ClNO3 and a molecular weight of 413.95 g/mol. Its IUPAC name is (14aR)-3,6,7-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine;hydrochloride.

Molecular Properties

Compound Name(14aR)-3,6,7-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine;hydrochloride
PubChem CID52939851
Molecular FormulaC24H28ClNO3
Molecular Weight413.95 g/mol
Exact Mass413.18
IUPAC Name(14aR)-3,6,7-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine;hydrochloride
SMILESCOc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CN1CCCC[C@@H]1C3.Cl
InChIInChI=1S/C24H27NO3.ClH/c1-26-16-7-8-17-18-10-15-6-4-5-9-25(15)14-22(18)21-13-24(28-3)23(27-2)12-20(21)19(17)11-16;/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3;1H/t15-;/m1./s1
InChIKeyPJOSNBIIQOVWGZ-XFULWGLBSA-N
XLogP5.35
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.95
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(-)-Tetrahydropalmatine
CID 72301
Emetine Hydrochloride
CID 6603320
(+)-Glaucine
CID 16754
Laudanosine
CID 73397
Dauricine
CID 73400
(-)-Nuciferine
CID 10146
Antofine
CID 639288
(+-)-Laudanosine
CID 15548
Rotundine
CID 5417
3,4-Dimethoxy-N,N-dimethyl-1-phenanthreneethanamine
CID 96918
(14aR)-11,12,13,14,14a,15-Hexahydro-2,3,6-trimethoxy-9H-phenanthro(9,10-b)quinolizine
CID 92765
Neferine
CID 159654

Frequently Asked Questions

What is the IUPAC name of (14aR)-3,6,7-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine;hydrochloride?
The IUPAC name of (14aR)-3,6,7-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine;hydrochloride (CID 52939851) is (14aR)-3,6,7-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine;hydrochloride.
What is the SMILES notation for (14aR)-3,6,7-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine;hydrochloride?
The canonical SMILES for (14aR)-3,6,7-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine;hydrochloride is COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CN1CCCC[C@@H]1C3.Cl.
What is the InChIKey of (14aR)-3,6,7-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine;hydrochloride?
The InChIKey is PJOSNBIIQOVWGZ-XFULWGLBSA-N. The full InChI is InChI=1S/C24H27NO3.ClH/c1-26-16-7-8-17-18-10-15-6-4-5-9-25(15)14-22(18)21-13-24(28-3)23(27-2)12-20(21)19(17)11-16;/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3;1H/t15-;/m1./s1.
What are the key properties of (14aR)-3,6,7-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine;hydrochloride?
(14aR)-3,6,7-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine;hydrochloride has a molecular weight of 413.95 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (14aR)-3,6,7-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine;hydrochloride is sourced from PubChem (CID 52939851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).