[9-ethoxy-8-methoxy-6-[4-(3-piperidin-1-ylpropanoylamino)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate

C32H41N3O5 — CID 140518331

IUPAC[9-ethoxy-8-methoxy-6-[4-(3-piperidin-1-ylpropanoylamino)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
SMILESCCOc1cc2c(cc1OC)C(c1ccc(NC(=O)CCN3CCCCC3)cc1)=NC1CCC(OC(C)=O)CC21
InChIInChI=1S/C32H41N3O5/c1-4-39-30-19-25-26-18-24(40-21(2)36)12-13-28(26)34-32(27(25)20-29(30)38-3)22-8-10-23(11-9-22)33-31(37)14-17-35-15-6-5-7-16-35/h8-11,19-20,24,26,28H,4-7,12-18H2,1-3H3,(H,33,37)
InChIKeyOQQVIGNTWGVYOV-UHFFFAOYSA-N
MW547.70 g/mol
LogP5.33
Rot. Bonds9

About [9-ethoxy-8-methoxy-6-[4-(3-piperidin-1-ylpropanoylamino)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate

[9-ethoxy-8-methoxy-6-[4-(3-piperidin-1-ylpropanoylamino)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate (PubChem CID 140518331) has the molecular formula C32H41N3O5 and a molecular weight of 547.70 g/mol. Its IUPAC name is [9-ethoxy-8-methoxy-6-[4-(3-piperidin-1-ylpropanoylamino)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate.

Molecular Properties

Compound Name[9-ethoxy-8-methoxy-6-[4-(3-piperidin-1-ylpropanoylamino)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
PubChem CID140518331
Molecular FormulaC32H41N3O5
Molecular Weight547.70 g/mol
Exact Mass547.30
IUPAC Name[9-ethoxy-8-methoxy-6-[4-(3-piperidin-1-ylpropanoylamino)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
SMILESCCOc1cc2c(cc1OC)C(c1ccc(NC(=O)CCN3CCCCC3)cc1)=NC1CCC(OC(C)=O)CC21
InChIInChI=1S/C32H41N3O5/c1-4-39-30-19-25-26-18-24(40-21(2)36)12-13-28(26)34-32(27(25)20-29(30)38-3)22-8-10-23(11-9-22)33-31(37)14-17-35-15-6-5-7-16-35/h8-11,19-20,24,26,28H,4-7,12-18H2,1-3H3,(H,33,37)
InChIKeyOQQVIGNTWGVYOV-UHFFFAOYSA-N
XLogP5.33
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[9-ethoxy-8-methoxy-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 10458959
[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methylbenzotriazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 67341296
[(2R,4aR,10bR)-6-[3-[di(propan-2-yl)carbamoyl]phenyl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 91435867
9-ethoxy-8-methoxy-6-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 11518039
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
N-[3-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]cyclopropanecarboxamide
CID 11419129
[6-[3,4-bis(difluoromethoxy)phenyl]-8-(difluoromethoxy)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 10347444
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-(1-methyl-2-oxopyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate
CID 67022590
[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-6-oxo-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 67022545
bis[(2S,4aS,10bS)-9-ethoxy-8-methoxy-6-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] 2-hydroxybutanedioate
CID 67022838
bis((Z)-but-2-enedioic acid);N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide
CID 69049526

Frequently Asked Questions

What is the IUPAC name of [9-ethoxy-8-methoxy-6-[4-(3-piperidin-1-ylpropanoylamino)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The IUPAC name of [9-ethoxy-8-methoxy-6-[4-(3-piperidin-1-ylpropanoylamino)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate (CID 140518331) is [9-ethoxy-8-methoxy-6-[4-(3-piperidin-1-ylpropanoylamino)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate.
What is the SMILES notation for [9-ethoxy-8-methoxy-6-[4-(3-piperidin-1-ylpropanoylamino)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The canonical SMILES for [9-ethoxy-8-methoxy-6-[4-(3-piperidin-1-ylpropanoylamino)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate is CCOc1cc2c(cc1OC)C(c1ccc(NC(=O)CCN3CCCCC3)cc1)=NC1CCC(OC(C)=O)CC21.
What is the InChIKey of [9-ethoxy-8-methoxy-6-[4-(3-piperidin-1-ylpropanoylamino)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The InChIKey is OQQVIGNTWGVYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5/c1-4-39-30-19-25-26-18-24(40-21(2)36)12-13-28(26)34-32(27(25)20-29(30)38-3)22-8-10-23(11-9-22)33-31(37)14-17-35-15-6-5-7-16-35/h8-11,19-20,24,26,28H,4-7,12-18H2,1-3H3,(H,33,37).
What are the key properties of [9-ethoxy-8-methoxy-6-[4-(3-piperidin-1-ylpropanoylamino)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
[9-ethoxy-8-methoxy-6-[4-(3-piperidin-1-ylpropanoylamino)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate has a molecular weight of 547.70 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-ethoxy-8-methoxy-6-[4-(3-piperidin-1-ylpropanoylamino)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate is sourced from PubChem (CID 140518331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).