5-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,6,12c-tetrahydrobenzo[a]phenanthridin-4-one

C33H31NO3 — CID 16761330

IUPAC5-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,6,12c-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCOc1cc(C2=C3C(=O)CC(C)(C)CC3c3c(ccc4ccccc34)N2)ccc1OCc1ccccc1
InChIInChI=1S/C33H31NO3/c1-33(2)18-25-30-24-12-8-7-11-22(24)13-15-26(30)34-32(31(25)27(35)19-33)23-14-16-28(29(17-23)36-3)37-20-21-9-5-4-6-10-21/h4-17,25,34H,18-20H2,1-3H3
InChIKeySIBPHMAXTGCZEK-UHFFFAOYSA-N
MW489.62 g/mol
LogP7.74
Rot. Bonds5

About 5-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,6,12c-tetrahydrobenzo[a]phenanthridin-4-one

5-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,6,12c-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 16761330) has the molecular formula C33H31NO3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 5-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,6,12c-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,6,12c-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID16761330
Molecular FormulaC33H31NO3
Molecular Weight489.62 g/mol
Exact Mass489.23
IUPAC Name5-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,6,12c-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCOc1cc(C2=C3C(=O)CC(C)(C)CC3c3c(ccc4ccccc34)N2)ccc1OCc1ccccc1
InChIInChI=1S/C33H31NO3/c1-33(2)18-25-30-24-12-8-7-11-22(24)13-15-26(30)34-32(31(25)27(35)19-33)23-14-16-28(29(17-23)36-3)37-20-21-9-5-4-6-10-21/h4-17,25,34H,18-20H2,1-3H3
InChIKeySIBPHMAXTGCZEK-UHFFFAOYSA-N
XLogP7.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,6,12c-tetrahydrobenzo[a]phenanthridin-4-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,6,12c-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of 5-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,6,12c-tetrahydrobenzo[a]phenanthridin-4-one (CID 16761330) is 5-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,6,12c-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,6,12c-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for 5-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,6,12c-tetrahydrobenzo[a]phenanthridin-4-one is COc1cc(C2=C3C(=O)CC(C)(C)CC3c3c(ccc4ccccc34)N2)ccc1OCc1ccccc1.
What is the InChIKey of 5-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,6,12c-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is SIBPHMAXTGCZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO3/c1-33(2)18-25-30-24-12-8-7-11-22(24)13-15-26(30)34-32(31(25)27(35)19-33)23-14-16-28(29(17-23)36-3)37-20-21-9-5-4-6-10-21/h4-17,25,34H,18-20H2,1-3H3.
What are the key properties of 5-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,6,12c-tetrahydrobenzo[a]phenanthridin-4-one?
5-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,6,12c-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 489.62 g/mol, XLogP of 7.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,6,12c-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 16761330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).