2-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone

C26H33N3O2 — CID 25178930

IUPAC2-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCOc1cccc2c1CC[C@H]1[C@H]2CCCN1CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H33N3O2/c1-31-25-11-5-9-21-22-10-6-14-29(24(22)13-12-23(21)25)19-26(30)28-17-15-27(16-18-28)20-7-3-2-4-8-20/h2-5,7-9,11,22,24H,6,10,12-19H2,1H3/t22-,24-/m0/s1
InChIKeyLCLGQOYVZHNRGO-UPVQGACJSA-N
MW419.57 g/mol
LogP3.54
Rot. Bonds4

About 2-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 25178930) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID25178930
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name2-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCOc1cccc2c1CC[C@H]1[C@H]2CCCN1CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H33N3O2/c1-31-25-11-5-9-21-22-10-6-14-29(24(22)13-12-23(21)25)19-26(30)28-17-15-27(16-18-28)20-7-3-2-4-8-20/h2-5,7-9,11,22,24H,6,10,12-19H2,1H3/t22-,24-/m0/s1
InChIKeyLCLGQOYVZHNRGO-UPVQGACJSA-N
XLogP3.54
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

1-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)propan-1-one
CID 19021486
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 51226334
methyl 4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7-carboxylate
CID 57041512
2-(2-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 823385
1-(4-fluorophenyl)-4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butan-1-one
CID 67780162
1-[5-[(3aS,9bR)-6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]pentyl]-4,4-dimethylpiperidine-2,6-dione
CID 131718493
1-[4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride
CID 19021507
2-(2-methoxyphenoxy)-1-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078931
3-(2-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110755813
[(4aR)-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-naphthalen-1-ylmethanone
CID 58294457
5-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 115057140
2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 40809097

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 25178930) is 2-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone is COc1cccc2c1CC[C@H]1[C@H]2CCCN1CC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is LCLGQOYVZHNRGO-UPVQGACJSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-31-25-11-5-9-21-22-10-6-14-29(24(22)13-12-23(21)25)19-26(30)28-17-15-27(16-18-28)20-7-3-2-4-8-20/h2-5,7-9,11,22,24H,6,10,12-19H2,1H3/t22-,24-/m0/s1.
What are the key properties of 2-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 419.57 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 25178930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).