1-benzyl-11-methoxy-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine

C25H25NO — CID 67909302

IUPAC1-benzyl-11-methoxy-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine
SMILESCOc1ccc2c(c1)C1c3c(cccc3Cc3ccccc3)CNC1CC2
InChIInChI=1S/C25H25NO/c1-27-21-12-10-18-11-13-23-25(22(18)15-21)24-19(8-5-9-20(24)16-26-23)14-17-6-3-2-4-7-17/h2-10,12,15,23,25-26H,11,13-14,16H2,1H3
InChIKeyLAKDINBDQCQVCJ-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.84
Rot. Bonds3

About 1-benzyl-11-methoxy-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine

1-benzyl-11-methoxy-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine (PubChem CID 67909302) has the molecular formula C25H25NO and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-benzyl-11-methoxy-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine.

Molecular Properties

Compound Name1-benzyl-11-methoxy-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine
PubChem CID67909302
Molecular FormulaC25H25NO
Molecular Weight355.48 g/mol
Exact Mass355.19
IUPAC Name1-benzyl-11-methoxy-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine
SMILESCOc1ccc2c(c1)C1c3c(cccc3Cc3ccccc3)CNC1CC2
InChIInChI=1S/C25H25NO/c1-27-21-12-10-18-11-13-23-25(22(18)15-21)24-19(8-5-9-20(24)16-26-23)14-17-6-3-2-4-7-17/h2-10,12,15,23,25-26H,11,13-14,16H2,1H3
InChIKeyLAKDINBDQCQVCJ-UHFFFAOYSA-N
XLogP4.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-benzyl-11-methoxy-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-11-methoxy-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine?
The IUPAC name of 1-benzyl-11-methoxy-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine (CID 67909302) is 1-benzyl-11-methoxy-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine.
What is the SMILES notation for 1-benzyl-11-methoxy-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine?
The canonical SMILES for 1-benzyl-11-methoxy-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine is COc1ccc2c(c1)C1c3c(cccc3Cc3ccccc3)CNC1CC2.
What is the InChIKey of 1-benzyl-11-methoxy-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine?
The InChIKey is LAKDINBDQCQVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO/c1-27-21-12-10-18-11-13-23-25(22(18)15-21)24-19(8-5-9-20(24)16-26-23)14-17-6-3-2-4-7-17/h2-10,12,15,23,25-26H,11,13-14,16H2,1H3.
What are the key properties of 1-benzyl-11-methoxy-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine?
1-benzyl-11-methoxy-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine has a molecular weight of 355.48 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-11-methoxy-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine is sourced from PubChem (CID 67909302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).