[4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(3-methoxyphenyl)methanone

C29H29NO4 — CID 11775420

IUPAC[4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)c2ccc(C3=NC4CCCCC4c4cc(OC)c(OC)cc43)cc2)c1
InChIInChI=1S/C29H29NO4/c1-32-21-8-6-7-20(15-21)29(31)19-13-11-18(12-14-19)28-24-17-27(34-3)26(33-2)16-23(24)22-9-4-5-10-25(22)30-28/h6-8,11-17,22,25H,4-5,9-10H2,1-3H3
InChIKeyXICGKLUXEALXSX-UHFFFAOYSA-N
MW455.55 g/mol
LogP5.82
Rot. Bonds6

About [4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(3-methoxyphenyl)methanone

[4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(3-methoxyphenyl)methanone (PubChem CID 11775420) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is [4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(3-methoxyphenyl)methanone
PubChem CID11775420
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name[4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)c2ccc(C3=NC4CCCCC4c4cc(OC)c(OC)cc43)cc2)c1
InChIInChI=1S/C29H29NO4/c1-32-21-8-6-7-20(15-21)29(31)19-13-11-18(12-14-19)28-24-17-27(34-3)26(33-2)16-23(24)22-9-4-5-10-25(22)30-28/h6-8,11-17,22,25H,4-5,9-10H2,1-3H3
InChIKeyXICGKLUXEALXSX-UHFFFAOYSA-N
XLogP5.82
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride
CID 87929319
3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;dihydrochloride
CID 173196561
1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethanone
CID 22893072
4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-methylbenzamide
CID 131722392
[[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-phenylmethylidene]hydrazine
CID 87928327
N-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methoxybenzamide
CID 22982781
(E)-1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-methoxyethanimine
CID 87926835
1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-ethoxyethanimine
CID 140505091
methyl 3-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate
CID 70239536
1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethenamine
CID 91102513
methyl 4-[[4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]sulfamoyl]benzoate
CID 54456812
(E)-1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethanimine
CID 87926910

Frequently Asked Questions

What is the IUPAC name of [4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(3-methoxyphenyl)methanone?
The IUPAC name of [4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(3-methoxyphenyl)methanone (CID 11775420) is [4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)c2ccc(C3=NC4CCCCC4c4cc(OC)c(OC)cc43)cc2)c1.
What is the InChIKey of [4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(3-methoxyphenyl)methanone?
The InChIKey is XICGKLUXEALXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4/c1-32-21-8-6-7-20(15-21)29(31)19-13-11-18(12-14-19)28-24-17-27(34-3)26(33-2)16-23(24)22-9-4-5-10-25(22)30-28/h6-8,11-17,22,25H,4-5,9-10H2,1-3H3.
What are the key properties of [4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(3-methoxyphenyl)methanone?
[4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(3-methoxyphenyl)methanone has a molecular weight of 455.55 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 11775420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).