1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[(4-chlorophenyl)methoxy]ethanimine

C30H31ClN2O3 — CID 154327876

IUPAC1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[(4-chlorophenyl)methoxy]ethanimine
SMILESCOc1cc2c(cc1OC)[C@H]1CCCC[C@H]1N=C2c1cccc(C(C)=NOCc2ccc(Cl)cc2)c1
InChIInChI=1S/C30H31ClN2O3/c1-19(33-36-18-20-11-13-23(31)14-12-20)21-7-6-8-22(15-21)30-26-17-29(35-3)28(34-2)16-25(26)24-9-4-5-10-27(24)32-30/h6-8,11-17,24,27H,4-5,9-10,18H2,1-3H3/t24-,27-/m1/s1
InChIKeyOYOWPARFPFXBIA-SHQCIBLASA-N
MW503.04 g/mol
LogP7.18
Rot. Bonds7

About 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[(4-chlorophenyl)methoxy]ethanimine

1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[(4-chlorophenyl)methoxy]ethanimine (PubChem CID 154327876) has the molecular formula C30H31ClN2O3 and a molecular weight of 503.04 g/mol. Its IUPAC name is 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[(4-chlorophenyl)methoxy]ethanimine.

Molecular Properties

Compound Name1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[(4-chlorophenyl)methoxy]ethanimine
PubChem CID154327876
Molecular FormulaC30H31ClN2O3
Molecular Weight503.04 g/mol
Exact Mass502.20
IUPAC Name1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[(4-chlorophenyl)methoxy]ethanimine
SMILESCOc1cc2c(cc1OC)[C@H]1CCCC[C@H]1N=C2c1cccc(C(C)=NOCc2ccc(Cl)cc2)c1
InChIInChI=1S/C30H31ClN2O3/c1-19(33-36-18-20-11-13-23(31)14-12-20)21-7-6-8-22(15-21)30-26-17-29(35-3)28(34-2)16-25(26)24-9-4-5-10-27(24)32-30/h6-8,11-17,24,27H,4-5,9-10,18H2,1-3H3/t24-,27-/m1/s1
InChIKeyOYOWPARFPFXBIA-SHQCIBLASA-N
XLogP7.18
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.04
LogP ≤ 57.18
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[(4-chlorophenyl)methoxy]ethanimine?
The IUPAC name of 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[(4-chlorophenyl)methoxy]ethanimine (CID 154327876) is 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[(4-chlorophenyl)methoxy]ethanimine.
What is the SMILES notation for 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[(4-chlorophenyl)methoxy]ethanimine?
The canonical SMILES for 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[(4-chlorophenyl)methoxy]ethanimine is COc1cc2c(cc1OC)[C@H]1CCCC[C@H]1N=C2c1cccc(C(C)=NOCc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[(4-chlorophenyl)methoxy]ethanimine?
The InChIKey is OYOWPARFPFXBIA-SHQCIBLASA-N. The full InChI is InChI=1S/C30H31ClN2O3/c1-19(33-36-18-20-11-13-23(31)14-12-20)21-7-6-8-22(15-21)30-26-17-29(35-3)28(34-2)16-25(26)24-9-4-5-10-27(24)32-30/h6-8,11-17,24,27H,4-5,9-10,18H2,1-3H3/t24-,27-/m1/s1.
What are the key properties of 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[(4-chlorophenyl)methoxy]ethanimine?
1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[(4-chlorophenyl)methoxy]ethanimine has a molecular weight of 503.04 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-[(4-chlorophenyl)methoxy]ethanimine is sourced from PubChem (CID 154327876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).