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

C31H34N2O4 — CID 91065868

IUPAC1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-1-yl]phenyl]-N-[(3-methoxyphenyl)methoxy]ethenamine
SMILESC=C(NOCc1cccc(OC)c1)c1cccc(C2CCC[C@H]3N=Cc4cc(OC)c(OC)cc4[C@@H]23)c1
InChIInChI=1S/C31H34N2O4/c1-20(33-37-19-21-8-5-11-25(14-21)34-2)22-9-6-10-23(15-22)26-12-7-13-28-31(26)27-17-30(36-4)29(35-3)16-24(27)18-32-28/h5-6,8-11,14-18,26,28,31,33H,1,7,12-13,19H2,2-4H3/t26?,28-,31-/m1/s1
InChIKeyVZULOZOYVKJUSU-QQXLIOKXSA-N
MW498.62 g/mol
LogP6.26
Rot. Bonds9

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

1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-1-yl]phenyl]-N-[(3-methoxyphenyl)methoxy]ethenamine (PubChem CID 91065868) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-1-yl]phenyl]-N-[(3-methoxyphenyl)methoxy]ethenamine.

Molecular Properties

Compound Name1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-1-yl]phenyl]-N-[(3-methoxyphenyl)methoxy]ethenamine
PubChem CID91065868
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-1-yl]phenyl]-N-[(3-methoxyphenyl)methoxy]ethenamine
SMILESC=C(NOCc1cccc(OC)c1)c1cccc(C2CCC[C@H]3N=Cc4cc(OC)c(OC)cc4[C@@H]23)c1
InChIInChI=1S/C31H34N2O4/c1-20(33-37-19-21-8-5-11-25(14-21)34-2)22-9-6-10-23(15-22)26-12-7-13-28-31(26)27-17-30(36-4)29(35-3)16-24(27)18-32-28/h5-6,8-11,14-18,26,28,31,33H,1,7,12-13,19H2,2-4H3/t26?,28-,31-/m1/s1
InChIKeyVZULOZOYVKJUSU-QQXLIOKXSA-N
XLogP6.26
TPSA61.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-1-yl]phenyl]-N-[(3-methoxyphenyl)methoxy]ethenamine with MolForge

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Related Compounds

1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethenamine
CID 91102513
1-cyclobutyl-N-[(3-methoxyphenyl)methyl]methanamine
CID 43298537
N-ethyl-2-(3-methoxyphenyl)cyclopentan-1-amine
CID 62604232
2-(3-methoxyphenyl)cyclopentan-1-amine
CID 62605139
(3-methoxyphenyl)methyl 2-hydroxyprop-2-enoate
CID 174537082
2-[(3-methoxyphenyl)methoxy]cyclohexan-1-amine
CID 55036871
(4S,9S,18S,23S,32S,37S)-13,27,41,43,45,47-hexamethoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,10,12(48),13,15(47),16,24,26,28,30,38,40,43,45-pentadecaene
CID 24795348
[2-(3-methoxyphenyl)cyclohexyl]methanamine
CID 10443420
[2-(3-methoxyphenyl)cyclohexyl]hydrazine
CID 53402469
2-[(3-methoxyphenyl)methoxy]cycloheptan-1-amine
CID 62110928
[(1R,2R)-2-(3-methoxyphenyl)cyclohexyl]methanamine;N-methylmethanamine
CID 69422945
[4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(3-methoxyphenyl)methanone
CID 11775420

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-1-yl]phenyl]-N-[(3-methoxyphenyl)methoxy]ethenamine?
The IUPAC name of 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-1-yl]phenyl]-N-[(3-methoxyphenyl)methoxy]ethenamine (CID 91065868) is 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-1-yl]phenyl]-N-[(3-methoxyphenyl)methoxy]ethenamine.
What is the SMILES notation for 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-1-yl]phenyl]-N-[(3-methoxyphenyl)methoxy]ethenamine?
The canonical SMILES for 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-1-yl]phenyl]-N-[(3-methoxyphenyl)methoxy]ethenamine is C=C(NOCc1cccc(OC)c1)c1cccc(C2CCC[C@H]3N=Cc4cc(OC)c(OC)cc4[C@@H]23)c1.
What is the InChIKey of 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-1-yl]phenyl]-N-[(3-methoxyphenyl)methoxy]ethenamine?
The InChIKey is VZULOZOYVKJUSU-QQXLIOKXSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-20(33-37-19-21-8-5-11-25(14-21)34-2)22-9-6-10-23(15-22)26-12-7-13-28-31(26)27-17-30(36-4)29(35-3)16-24(27)18-32-28/h5-6,8-11,14-18,26,28,31,33H,1,7,12-13,19H2,2-4H3/t26?,28-,31-/m1/s1.
What are the key properties of 1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-1-yl]phenyl]-N-[(3-methoxyphenyl)methoxy]ethenamine?
1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-1-yl]phenyl]-N-[(3-methoxyphenyl)methoxy]ethenamine has a molecular weight of 498.62 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-1-yl]phenyl]-N-[(3-methoxyphenyl)methoxy]ethenamine is sourced from PubChem (CID 91065868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).