4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-methylbenzamide

C23H26N2O3 — CID 131722392

IUPAC4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C2=N[C@H]3CCCC[C@H]3c3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C23H26N2O3/c1-24-23(26)15-10-8-14(9-11-15)22-18-13-21(28-3)20(27-2)12-17(18)16-6-4-5-7-19(16)25-22/h8-13,16,19H,4-7H2,1-3H3,(H,24,26)/t16-,19-/m0/s1
InChIKeyHKAABQXIBNDNOK-LPHOPBHVSA-N
MW378.47 g/mol
LogP3.94
Rot. Bonds4

About 4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-methylbenzamide

4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-methylbenzamide (PubChem CID 131722392) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-methylbenzamide
PubChem CID131722392
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C2=N[C@H]3CCCC[C@H]3c3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C23H26N2O3/c1-24-23(26)15-10-8-14(9-11-15)22-18-13-21(28-3)20(27-2)12-17(18)16-6-4-5-7-19(16)25-22/h8-13,16,19H,4-7H2,1-3H3,(H,24,26)/t16-,19-/m0/s1
InChIKeyHKAABQXIBNDNOK-LPHOPBHVSA-N
XLogP3.94
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-methylbenzamide?
The IUPAC name of 4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-methylbenzamide (CID 131722392) is 4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-methylbenzamide?
The canonical SMILES for 4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-methylbenzamide is CNC(=O)c1ccc(C2=N[C@H]3CCCC[C@H]3c3cc(OC)c(OC)cc32)cc1.
What is the InChIKey of 4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-methylbenzamide?
The InChIKey is HKAABQXIBNDNOK-LPHOPBHVSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-24-23(26)15-10-8-14(9-11-15)22-18-13-21(28-3)20(27-2)12-17(18)16-6-4-5-7-19(16)25-22/h8-13,16,19H,4-7H2,1-3H3,(H,24,26)/t16-,19-/m0/s1.
What are the key properties of 4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-methylbenzamide?
4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-methylbenzamide has a molecular weight of 378.47 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-methylbenzamide is sourced from PubChem (CID 131722392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).