5-(3,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one

C27H27NO3 — CID 3096338

IUPAC5-(3,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one
SMILESCOc1ccc(C2Nc3cc4ccccc4cc3C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C27H27NO3/c1-27(2)14-20-19-11-16-7-5-6-8-17(16)12-21(19)28-26(25(20)22(29)15-27)18-9-10-23(30-3)24(13-18)31-4/h5-13,26,28H,14-15H2,1-4H3
InChIKeyNXEXNWOBXGNXIO-UHFFFAOYSA-N
MW413.52 g/mol
LogP6.17
Rot. Bonds3

About 5-(3,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one

5-(3,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one (PubChem CID 3096338) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one
PubChem CID3096338
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name5-(3,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one
SMILESCOc1ccc(C2Nc3cc4ccccc4cc3C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C27H27NO3/c1-27(2)14-20-19-11-16-7-5-6-8-17(16)12-21(19)28-26(25(20)22(29)15-27)18-9-10-23(30-3)24(13-18)31-4/h5-13,26,28H,14-15H2,1-4H3
InChIKeyNXEXNWOBXGNXIO-UHFFFAOYSA-N
XLogP6.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(3,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one with MolForge

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Related Compounds

[5-[(5R)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-methoxyphenyl] acetate
CID 1079452
[4-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-methoxyphenyl] naphthalene-1-sulfonate
CID 7083783
(4R)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 7571677
2-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]ethyl acetate
CID 2893237
(6R)-6-(3,4-dimethoxyphenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1038659
(6S)-6-(3-hydroxy-4-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1074950
6-(3,4-dimethoxyphenyl)-8,8-dimethyl-5,6,7,9-tetrahydrobenzo[c]phenanthridin-10-one
CID 2848873
6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2882100
5-[3-methoxy-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3122059
5-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3112013
5-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 56973433
(2R,5S)-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1282804

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one (CID 3096338) is 5-(3,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one is COc1ccc(C2Nc3cc4ccccc4cc3C3=C2C(=O)CC(C)(C)C3)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one?
The InChIKey is NXEXNWOBXGNXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-27(2)14-20-19-11-16-7-5-6-8-17(16)12-21(19)28-26(25(20)22(29)15-27)18-9-10-23(30-3)24(13-18)31-4/h5-13,26,28H,14-15H2,1-4H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one?
5-(3,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one has a molecular weight of 413.52 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one is sourced from PubChem (CID 3096338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).