2-[6-(2,6-dimethoxy-3-pyridinyl)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl]acetic acid

C24H28N2O6 — CID 150490133

IUPAC2-[6-(2,6-dimethoxy-3-pyridinyl)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl]acetic acid
SMILESCOc1ccc(C2=NC3CCC(CC(=O)O)CC3c3cc(OC)c(OC)cc32)c(OC)n1
InChIInChI=1S/C24H28N2O6/c1-29-19-11-15-16-9-13(10-22(27)28)5-7-18(16)25-23(17(15)12-20(19)30-2)14-6-8-21(31-3)26-24(14)32-4/h6,8,11-13,16,18H,5,7,9-10H2,1-4H3,(H,27,28)
InChIKeyHVPWXIKLAQNNIO-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.69
Rot. Bonds7

About 2-[6-(2,6-dimethoxy-3-pyridinyl)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl]acetic acid

2-[6-(2,6-dimethoxy-3-pyridinyl)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl]acetic acid (PubChem CID 150490133) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[6-(2,6-dimethoxy-3-pyridinyl)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(2,6-dimethoxy-3-pyridinyl)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl]acetic acid
PubChem CID150490133
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name2-[6-(2,6-dimethoxy-3-pyridinyl)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl]acetic acid
SMILESCOc1ccc(C2=NC3CCC(CC(=O)O)CC3c3cc(OC)c(OC)cc32)c(OC)n1
InChIInChI=1S/C24H28N2O6/c1-29-19-11-15-16-9-13(10-22(27)28)5-7-18(16)25-23(17(15)12-20(19)30-2)14-6-8-21(31-3)26-24(14)32-4/h6,8,11-13,16,18H,5,7,9-10H2,1-4H3,(H,27,28)
InChIKeyHVPWXIKLAQNNIO-UHFFFAOYSA-N
XLogP3.69
TPSA99.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-(2,6-dimethoxy-3-pyridinyl)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl]acetic acid with MolForge

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Related Compounds

[6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 67023839
(2R,4aR,10bR)-6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;ethane-1,2-disulfonic acid
CID 11855285
(2R,4aR,10bR)-6-(3,6-dimethoxypyridazin-4-yl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;oxalic acid
CID 67022638
(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid
CID 160896351
(2R,4aR,10bR)-6-(4,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R)-2-hydroxybutanedioic acid
CID 11853493
(2R,4aR,10bR)-6-(4,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid
CID 11854770
[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] ethanesulfonate
CID 142691363
(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
CID 67022754
bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate
CID 67022395
bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] oxalate
CID 67022485
6-(2,6-dimethoxypyrimidin-4-yl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 11654535
8,9-dimethoxy-6-(4-phenoxyphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 10094165

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,6-dimethoxy-3-pyridinyl)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl]acetic acid?
The IUPAC name of 2-[6-(2,6-dimethoxy-3-pyridinyl)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl]acetic acid (CID 150490133) is 2-[6-(2,6-dimethoxy-3-pyridinyl)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl]acetic acid.
What is the SMILES notation for 2-[6-(2,6-dimethoxy-3-pyridinyl)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl]acetic acid?
The canonical SMILES for 2-[6-(2,6-dimethoxy-3-pyridinyl)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl]acetic acid is COc1ccc(C2=NC3CCC(CC(=O)O)CC3c3cc(OC)c(OC)cc32)c(OC)n1.
What is the InChIKey of 2-[6-(2,6-dimethoxy-3-pyridinyl)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl]acetic acid?
The InChIKey is HVPWXIKLAQNNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-29-19-11-15-16-9-13(10-22(27)28)5-7-18(16)25-23(17(15)12-20(19)30-2)14-6-8-21(31-3)26-24(14)32-4/h6,8,11-13,16,18H,5,7,9-10H2,1-4H3,(H,27,28).
What are the key properties of 2-[6-(2,6-dimethoxy-3-pyridinyl)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl]acetic acid?
2-[6-(2,6-dimethoxy-3-pyridinyl)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl]acetic acid has a molecular weight of 440.50 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,6-dimethoxy-3-pyridinyl)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl]acetic acid is sourced from PubChem (CID 150490133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).