[4-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(1-methylpiperidin-4-yl)methanone

C29H36N2O4 — CID 11155789

IUPAC[4-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(1-methylpiperidin-4-yl)methanone
SMILESCCOc1cc2c(cc1OC)C(c1ccc(C(=O)C3CCN(C)CC3)cc1)=NC1CCC(O)CC21
InChIInChI=1S/C29H36N2O4/c1-4-35-27-16-22-23-15-21(32)9-10-25(23)30-28(24(22)17-26(27)34-3)18-5-7-19(8-6-18)29(33)20-11-13-31(2)14-12-20/h5-8,16-17,20-21,23,25,32H,4,9-15H2,1-3H3
InChIKeyYVTCGYWNVPIQHE-UHFFFAOYSA-N
MW476.62 g/mol
LogP4.47
Rot. Bonds6

About [4-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(1-methylpiperidin-4-yl)methanone

[4-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(1-methylpiperidin-4-yl)methanone (PubChem CID 11155789) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is [4-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(1-methylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(1-methylpiperidin-4-yl)methanone
PubChem CID11155789
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name[4-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(1-methylpiperidin-4-yl)methanone
SMILESCCOc1cc2c(cc1OC)C(c1ccc(C(=O)C3CCN(C)CC3)cc1)=NC1CCC(O)CC21
InChIInChI=1S/C29H36N2O4/c1-4-35-27-16-22-23-15-21(32)9-10-25(23)30-28(24(22)17-26(27)34-3)18-5-7-19(8-6-18)29(33)20-11-13-31(2)14-12-20/h5-8,16-17,20-21,23,25,32H,4,9-15H2,1-3H3
InChIKeyYVTCGYWNVPIQHE-UHFFFAOYSA-N
XLogP4.47
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-ethoxy-8-methoxy-6-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 11518039
(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
CID 67022754
3-[(2R,4aR,10bR)-9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1-methylpyridin-2-one
CID 141270928
9-ethoxy-8-methoxy-6-[4-(thiadiazol-4-yl)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 11690635
5-[(2R,4aR,10bR)-9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1-methylpyrimidin-2-one;dihydrobromide
CID 162331254
4-[(4aS,10bR)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-(diaminomethylidene)benzamide
CID 146034024
8,9-dimethoxy-6-[4-(2-propyltetrazol-5-yl)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 11503257
N-[3-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]cyclopropanecarboxamide
CID 11419129
4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N,N-di(propan-2-yl)benzamide;hydrochloride
CID 69346705
9-ethoxy-8-methoxy-6-(6-morpholin-4-yl-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 11669287
[4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-pyrano[4,3-c]isoquinolin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 59006935
(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 67022553

Frequently Asked Questions

What is the IUPAC name of [4-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(1-methylpiperidin-4-yl)methanone?
The IUPAC name of [4-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(1-methylpiperidin-4-yl)methanone (CID 11155789) is [4-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(1-methylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(1-methylpiperidin-4-yl)methanone?
The canonical SMILES for [4-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(1-methylpiperidin-4-yl)methanone is CCOc1cc2c(cc1OC)C(c1ccc(C(=O)C3CCN(C)CC3)cc1)=NC1CCC(O)CC21.
What is the InChIKey of [4-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(1-methylpiperidin-4-yl)methanone?
The InChIKey is YVTCGYWNVPIQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-4-35-27-16-22-23-15-21(32)9-10-25(23)30-28(24(22)17-26(27)34-3)18-5-7-19(8-6-18)29(33)20-11-13-31(2)14-12-20/h5-8,16-17,20-21,23,25,32H,4,9-15H2,1-3H3.
What are the key properties of [4-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(1-methylpiperidin-4-yl)methanone?
[4-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(1-methylpiperidin-4-yl)methanone has a molecular weight of 476.62 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 11155789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).