5-benzyl-2-phenylmethoxy-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one

C28H27NO4 — CID 4173049

IUPAC5-benzyl-2-phenylmethoxy-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one
SMILESO=C1c2cc3c(cc2C2CC(OCc4ccccc4)CCC2N1Cc1ccccc1)OCO3
InChIInChI=1S/C28H27NO4/c30-28-24-15-27-26(32-18-33-27)14-22(24)23-13-21(31-17-20-9-5-2-6-10-20)11-12-25(23)29(28)16-19-7-3-1-4-8-19/h1-10,14-15,21,23,25H,11-13,16-18H2
InChIKeyDSTSQAROMMWVIN-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.29
Rot. Bonds5

About 5-benzyl-2-phenylmethoxy-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one

5-benzyl-2-phenylmethoxy-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one (PubChem CID 4173049) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 5-benzyl-2-phenylmethoxy-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one.

Molecular Properties

Compound Name5-benzyl-2-phenylmethoxy-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one
PubChem CID4173049
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name5-benzyl-2-phenylmethoxy-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one
SMILESO=C1c2cc3c(cc2C2CC(OCc4ccccc4)CCC2N1Cc1ccccc1)OCO3
InChIInChI=1S/C28H27NO4/c30-28-24-15-27-26(32-18-33-27)14-22(24)23-13-21(31-17-20-9-5-2-6-10-20)11-12-25(23)29(28)16-19-7-3-1-4-8-19/h1-10,14-15,21,23,25H,11-13,16-18H2
InChIKeyDSTSQAROMMWVIN-UHFFFAOYSA-N
XLogP5.29
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-phenylmethoxy-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
The IUPAC name of 5-benzyl-2-phenylmethoxy-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one (CID 4173049) is 5-benzyl-2-phenylmethoxy-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one.
What is the SMILES notation for 5-benzyl-2-phenylmethoxy-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
The canonical SMILES for 5-benzyl-2-phenylmethoxy-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one is O=C1c2cc3c(cc2C2CC(OCc4ccccc4)CCC2N1Cc1ccccc1)OCO3.
What is the InChIKey of 5-benzyl-2-phenylmethoxy-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
The InChIKey is DSTSQAROMMWVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4/c30-28-24-15-27-26(32-18-33-27)14-22(24)23-13-21(31-17-20-9-5-2-6-10-20)11-12-25(23)29(28)16-19-7-3-1-4-8-19/h1-10,14-15,21,23,25H,11-13,16-18H2.
What are the key properties of 5-benzyl-2-phenylmethoxy-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
5-benzyl-2-phenylmethoxy-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one has a molecular weight of 441.53 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-phenylmethoxy-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one is sourced from PubChem (CID 4173049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).