3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;dihydrochloride

C44H46Cl4N2O6 — CID 173196561

IUPAC3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;dihydrochloride
SMILESCOc1cc2c(cc1OC)[C@H]1CCCC[C@H]1N=C2c1ccc(C(=O)Cl)cc1.COc1cc2c(cc1OC)[C@H]1CCCC[C@H]1N=C2c1cccc(C(=O)Cl)c1.Cl.Cl
InChIInChI=1S/2C22H22ClNO3.2ClH/c1-26-19-11-16-15-8-3-4-9-18(15)24-21(17(16)12-20(19)27-2)13-6-5-7-14(10-13)22(23)25;1-26-19-11-16-15-5-3-4-6-18(15)24-21(17(16)12-20(19)27-2)13-7-9-14(10-8-13)22(23)25;;/h5-7,10-12,15,18H,3-4,8-9H2,1-2H3;7-12,15,18H,3-6H2,1-2H3;2*1H/t2*15-,18-;;/m11../s1
InChIKeyIBIJPSFKFOIURT-FHYNKPKVSA-N
MW840.67 g/mol
LogP10.76
Rot. Bonds8

About 3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;dihydrochloride

3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;dihydrochloride (PubChem CID 173196561) has the molecular formula C44H46Cl4N2O6 and a molecular weight of 840.67 g/mol. Its IUPAC name is 3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;dihydrochloride.

Molecular Properties

Compound Name3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;dihydrochloride
PubChem CID173196561
Molecular FormulaC44H46Cl4N2O6
Molecular Weight840.67 g/mol
Exact Mass838.21
IUPAC Name3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;dihydrochloride
SMILESCOc1cc2c(cc1OC)[C@H]1CCCC[C@H]1N=C2c1ccc(C(=O)Cl)cc1.COc1cc2c(cc1OC)[C@H]1CCCC[C@H]1N=C2c1cccc(C(=O)Cl)c1.Cl.Cl
InChIInChI=1S/2C22H22ClNO3.2ClH/c1-26-19-11-16-15-8-3-4-9-18(15)24-21(17(16)12-20(19)27-2)13-6-5-7-14(10-13)22(23)25;1-26-19-11-16-15-5-3-4-6-18(15)24-21(17(16)12-20(19)27-2)13-7-9-14(10-8-13)22(23)25;;/h5-7,10-12,15,18H,3-4,8-9H2,1-2H3;7-12,15,18H,3-6H2,1-2H3;2*1H/t2*15-,18-;;/m11../s1
InChIKeyIBIJPSFKFOIURT-FHYNKPKVSA-N
XLogP10.76
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.67
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;dihydrochloride with MolForge

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Related Compounds

4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride
CID 87929319
1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethanone
CID 22893072
4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-methylbenzamide
CID 131722392
[4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(3-methoxyphenyl)methanone
CID 11775420
(E)-1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-methoxyethanimine
CID 87926835
methyl 3-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate
CID 70239536
[[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-phenylmethylidene]hydrazine
CID 87928327
N-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methoxybenzamide
CID 22982781
(E)-1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethanimine
CID 87926910
1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethanimine
CID 140505085
1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[(4-chlorophenyl)methoxy]ethanimine
CID 154327876
1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[(3-chlorophenyl)methoxy]ethanimine
CID 140505082

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;dihydrochloride?
The IUPAC name of 3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;dihydrochloride (CID 173196561) is 3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;dihydrochloride.
What is the SMILES notation for 3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;dihydrochloride?
The canonical SMILES for 3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;dihydrochloride is COc1cc2c(cc1OC)[C@H]1CCCC[C@H]1N=C2c1ccc(C(=O)Cl)cc1.COc1cc2c(cc1OC)[C@H]1CCCC[C@H]1N=C2c1cccc(C(=O)Cl)c1.Cl.Cl.
What is the InChIKey of 3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;dihydrochloride?
The InChIKey is IBIJPSFKFOIURT-FHYNKPKVSA-N. The full InChI is InChI=1S/2C22H22ClNO3.2ClH/c1-26-19-11-16-15-8-3-4-9-18(15)24-21(17(16)12-20(19)27-2)13-6-5-7-14(10-13)22(23)25;1-26-19-11-16-15-5-3-4-6-18(15)24-21(17(16)12-20(19)27-2)13-7-9-14(10-8-13)22(23)25;;/h5-7,10-12,15,18H,3-4,8-9H2,1-2H3;7-12,15,18H,3-6H2,1-2H3;2*1H/t2*15-,18-;;/m11../s1.
What are the key properties of 3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;dihydrochloride?
3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;dihydrochloride has a molecular weight of 840.67 g/mol, XLogP of 10.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;dihydrochloride is sourced from PubChem (CID 173196561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).