4-(3-hydroxy-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)benzonitrile

C22H22N2O3 — CID 10473831

IUPAC4-(3-hydroxy-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)benzonitrile
SMILESCOc1cc2c(cc1OC)C1CCC(O)CC1N=C2c1ccc(C#N)cc1
InChIInChI=1S/C22H22N2O3/c1-26-20-10-17-16-8-7-15(25)9-19(16)24-22(18(17)11-21(20)27-2)14-5-3-13(12-23)4-6-14/h3-6,10-11,15-16,19,25H,7-9H2,1-2H3
InChIKeyVMKXNFCEABGVGQ-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.42
Rot. Bonds3

About 4-(3-hydroxy-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)benzonitrile

4-(3-hydroxy-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)benzonitrile (PubChem CID 10473831) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-(3-hydroxy-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-hydroxy-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)benzonitrile
PubChem CID10473831
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name4-(3-hydroxy-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)benzonitrile
SMILESCOc1cc2c(cc1OC)C1CCC(O)CC1N=C2c1ccc(C#N)cc1
InChIInChI=1S/C22H22N2O3/c1-26-20-10-17-16-8-7-15(25)9-19(16)24-22(18(17)11-21(20)27-2)14-5-3-13(12-23)4-6-14/h3-6,10-11,15-16,19,25H,7-9H2,1-2H3
InChIKeyVMKXNFCEABGVGQ-UHFFFAOYSA-N
XLogP3.42
TPSA74.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-ethoxy-8-methoxy-6-[4-(thiadiazol-4-yl)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 11690635
[4-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(1-methylpiperidin-4-yl)methanone
CID 11155789
6-(2,1,3-benzoxadiazol-5-yl)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 67340978
9-ethoxy-8-methoxy-6-(6-morpholin-4-yl-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 11669287
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
4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]aniline
CID 54332283
(2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;dihydrobromide
CID 162318635
1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-ethoxyethanimine
CID 140505091
[6-[3,4-bis(difluoromethoxy)phenyl]-8-(difluoromethoxy)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 10347444
1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethenamine
CID 91102513
3-[(2R,4aR,10bR)-9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1-methylpyridin-2-one
CID 141270928
1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethanone
CID 22893072

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)benzonitrile?
The IUPAC name of 4-(3-hydroxy-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)benzonitrile (CID 10473831) is 4-(3-hydroxy-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)benzonitrile.
What is the SMILES notation for 4-(3-hydroxy-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)benzonitrile?
The canonical SMILES for 4-(3-hydroxy-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)benzonitrile is COc1cc2c(cc1OC)C1CCC(O)CC1N=C2c1ccc(C#N)cc1.
What is the InChIKey of 4-(3-hydroxy-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)benzonitrile?
The InChIKey is VMKXNFCEABGVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-26-20-10-17-16-8-7-15(25)9-19(16)24-22(18(17)11-21(20)27-2)14-5-3-13(12-23)4-6-14/h3-6,10-11,15-16,19,25H,7-9H2,1-2H3.
What are the key properties of 4-(3-hydroxy-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)benzonitrile?
4-(3-hydroxy-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)benzonitrile has a molecular weight of 362.43 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)benzonitrile is sourced from PubChem (CID 10473831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).