[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

C27H33N3O4 — CID 59006935

IUPAC[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
SMILESCCOc1cc2c(cc1OC)C(c1ccc(C(=O)N3CCN(C)CC3)cc1)=N[C@@H]1CCOC[C@H]21
InChIInChI=1S/C27H33N3O4/c1-4-34-25-15-20-21(16-24(25)32-3)26(28-23-9-14-33-17-22(20)23)18-5-7-19(8-6-18)27(31)30-12-10-29(2)11-13-30/h5-8,15-16,22-23H,4,9-14,17H2,1-3H3/t22-,23-/m1/s1
InChIKeyZAOQPOXLIMOWEN-DHIUTWEWSA-N
MW463.58 g/mol
LogP3.20
Rot. Bonds5

About [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

[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 (PubChem CID 59006935) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID59006935
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name[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
SMILESCCOc1cc2c(cc1OC)C(c1ccc(C(=O)N3CCN(C)CC3)cc1)=N[C@@H]1CCOC[C@H]21
InChIInChI=1S/C27H33N3O4/c1-4-34-25-15-20-21(16-24(25)32-3)26(28-23-9-14-33-17-22(20)23)18-5-7-19(8-6-18)27(31)30-12-10-29(2)11-13-30/h5-8,15-16,22-23H,4,9-14,17H2,1-3H3/t22-,23-/m1/s1
InChIKeyZAOQPOXLIMOWEN-DHIUTWEWSA-N
XLogP3.20
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Related Compounds

[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-piperidin-1-ylmethanone
CID 19591970
[4-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(1-methylpiperidin-4-yl)methanone
CID 11155789
4-[(3aS,9bR)-8-ethoxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinolin-5-yl]-N-[dimethylamino(morpholin-4-yl)methylidene]benzamide
CID 142322152
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
[4-[(4aR,10bR)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 69295955
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
4-(9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)-N-(N'-ethylcarbamimidoyl)benzamide
CID 10205045
4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-(3-ethoxypropyl)benzamide;hydrochloride
CID 11540855
4-(9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)-N-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzamide
CID 23314924
(4aR,10bS)-9-ethoxy-6-[4-(2-hexyltetrazol-5-yl)phenyl]-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridine
CID 70022894
2-[4-[4-[(4aR,10bR)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 69296026
4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]aniline
CID 54332283

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCOc1cc2c(cc1OC)C(c1ccc(C(=O)N3CCN(C)CC3)cc1)=N[C@@H]1CCOC[C@H]21.
What is the InChIKey of [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?
The InChIKey is ZAOQPOXLIMOWEN-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-4-34-25-15-20-21(16-24(25)32-3)26(28-23-9-14-33-17-22(20)23)18-5-7-19(8-6-18)27(31)30-12-10-29(2)11-13-30/h5-8,15-16,22-23H,4,9-14,17H2,1-3H3/t22-,23-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 463.58 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 59006935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).