[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone

C26H31F2N3O2 — CID 23656026

IUPAC[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone
SMILESCOc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)CN(C)[C@@H]1C2
InChIInChI=1S/C26H31F2N3O2/c1-29-16-19(12-18-13-21-17(14-24(18)29)4-3-5-25(21)33-2)26(32)31-10-8-30(9-11-31)20-6-7-22(27)23(28)15-20/h3-7,15,18-19,24H,8-14,16H2,1-2H3/t18-,19-,24-/m1/s1
InChIKeyDXPGUJSZTUBFCW-KHCICDEESA-N
MW455.55 g/mol
LogP3.36
Rot. Bonds3

About [(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone

[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone (PubChem CID 23656026) has the molecular formula C26H31F2N3O2 and a molecular weight of 455.55 g/mol. Its IUPAC name is [(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone
PubChem CID23656026
Molecular FormulaC26H31F2N3O2
Molecular Weight455.55 g/mol
Exact Mass455.24
IUPAC Name[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone
SMILESCOc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)CN(C)[C@@H]1C2
InChIInChI=1S/C26H31F2N3O2/c1-29-16-19(12-18-13-21-17(14-24(18)29)4-3-5-25(21)33-2)26(32)31-10-8-30(9-11-31)20-6-7-22(27)23(28)15-20/h3-7,15,18-19,24H,8-14,16H2,1-2H3/t18-,19-,24-/m1/s1
InChIKeyDXPGUJSZTUBFCW-KHCICDEESA-N
XLogP3.36
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

Obelin
CID 5311377
3-((2-(9H-xanthen-9-yl)ethyl)(methyl)amino)-1-(4-(3,4-difluorophenyl)piperazin-1-yl)propan-1-one
CID 17955460
[(3R,4aR,10aR)-1-methyl-6-propan-2-yloxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 44441661
5-methoxy-N-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 10574209
5-methoxy-N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 10645098
5-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 10716365
5-methoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 10763158
5-Methoxy-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one
CID 10551401
4-{[4-(2-fluorophenyl)piperazin-1-yl]carbonyl}-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1(2H)-one
CID 3242693
[(3R,4aR,10aR)-6-methoxy-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 23656025
[(3R,4aR,10aR)-1-methyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] 2,2-dimethylpropanoate
CID 44441663
[(3R,4aR,10aR)-1-methyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] tert-butyl carbonate
CID 44441664

Frequently Asked Questions

What is the IUPAC name of [(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone (CID 23656026) is [(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone is COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)CN(C)[C@@H]1C2.
What is the InChIKey of [(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone?
The InChIKey is DXPGUJSZTUBFCW-KHCICDEESA-N. The full InChI is InChI=1S/C26H31F2N3O2/c1-29-16-19(12-18-13-21-17(14-24(18)29)4-3-5-25(21)33-2)26(32)31-10-8-30(9-11-31)20-6-7-22(27)23(28)15-20/h3-7,15,18-19,24H,8-14,16H2,1-2H3/t18-,19-,24-/m1/s1.
What are the key properties of [(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone?
[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone has a molecular weight of 455.55 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 23656026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).