[3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,4'-cyclohexane]-1'-yl]-[4-[2-(hydroxymethyl)-4-pyridinyl]piperazin-1-yl]methanone

C40H53N5O6 — CID 86592715

IUPAC[3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,4'-cyclohexane]-1'-yl]-[4-[2-(hydroxymethyl)-4-pyridinyl]piperazin-1-yl]methanone
SMILESCCN1CCc2cc(OC)c(OC)cc2C1C1CC(C(=O)N2CCN(c3ccnc(CO)c3)CC2)CCC12NCCc1cc(OC)c(OC)cc12
InChIInChI=1S/C40H53N5O6/c1-6-43-14-10-26-20-34(48-2)36(50-4)23-31(26)38(43)33-19-28(39(47)45-17-15-44(16-18-45)30-9-12-41-29(22-30)25-46)7-11-40(33)32-24-37(51-5)35(49-3)21-27(32)8-13-42-40/h9,12,20-24,28,33,38,42,46H,6-8,10-11,13-19,25H2,1-5H3
InChIKeyMWNLUBJHLNGYIR-UHFFFAOYSA-N
MW699.89 g/mol
LogP4.33
Rot. Bonds9

About [3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,4'-cyclohexane]-1'-yl]-[4-[2-(hydroxymethyl)-4-pyridinyl]piperazin-1-yl]methanone

[3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,4'-cyclohexane]-1'-yl]-[4-[2-(hydroxymethyl)-4-pyridinyl]piperazin-1-yl]methanone (PubChem CID 86592715) has the molecular formula C40H53N5O6 and a molecular weight of 699.89 g/mol. Its IUPAC name is [3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,4'-cyclohexane]-1'-yl]-[4-[2-(hydroxymethyl)-4-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,4'-cyclohexane]-1'-yl]-[4-[2-(hydroxymethyl)-4-pyridinyl]piperazin-1-yl]methanone
PubChem CID86592715
Molecular FormulaC40H53N5O6
Molecular Weight699.89 g/mol
Exact Mass699.40
IUPAC Name[3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,4'-cyclohexane]-1'-yl]-[4-[2-(hydroxymethyl)-4-pyridinyl]piperazin-1-yl]methanone
SMILESCCN1CCc2cc(OC)c(OC)cc2C1C1CC(C(=O)N2CCN(c3ccnc(CO)c3)CC2)CCC12NCCc1cc(OC)c(OC)cc12
InChIInChI=1S/C40H53N5O6/c1-6-43-14-10-26-20-34(48-2)36(50-4)23-31(26)38(43)33-19-28(39(47)45-17-15-44(16-18-45)30-9-12-41-29(22-30)25-46)7-11-40(33)32-24-37(51-5)35(49-3)21-27(32)8-13-42-40/h9,12,20-24,28,33,38,42,46H,6-8,10-11,13-19,25H2,1-5H3
InChIKeyMWNLUBJHLNGYIR-UHFFFAOYSA-N
XLogP4.33
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.89
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,4'-cyclohexane]-1'-yl]-[4-[2-(hydroxymethyl)-4-pyridinyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

1-[2'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-4'-[4-(1-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-3-(methylamino)propan-1-one
CID 10234543
cyclohexyl-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methanone
CID 110363777
diethyl (1R,3'R)-3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-2-prop-2-enoylspiro[3,4-dihydroisoquinoline-1,4'-cyclohexane]-1',1'-dicarboxylate
CID 90779330
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41189307
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110649068
(13S,13aS)-2,3-diethoxy-13-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 94850585
1,2-diethylbenzene;2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 174576504
(1S)-1-[(1S)-2-carbonochloridoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
CID 101224182
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-2-one
CID 110682116
[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 164688991
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120618676
2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 3130309

Frequently Asked Questions

What is the IUPAC name of [3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,4'-cyclohexane]-1'-yl]-[4-[2-(hydroxymethyl)-4-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,4'-cyclohexane]-1'-yl]-[4-[2-(hydroxymethyl)-4-pyridinyl]piperazin-1-yl]methanone (CID 86592715) is [3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,4'-cyclohexane]-1'-yl]-[4-[2-(hydroxymethyl)-4-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,4'-cyclohexane]-1'-yl]-[4-[2-(hydroxymethyl)-4-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,4'-cyclohexane]-1'-yl]-[4-[2-(hydroxymethyl)-4-pyridinyl]piperazin-1-yl]methanone is CCN1CCc2cc(OC)c(OC)cc2C1C1CC(C(=O)N2CCN(c3ccnc(CO)c3)CC2)CCC12NCCc1cc(OC)c(OC)cc12.
What is the InChIKey of [3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,4'-cyclohexane]-1'-yl]-[4-[2-(hydroxymethyl)-4-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is MWNLUBJHLNGYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N5O6/c1-6-43-14-10-26-20-34(48-2)36(50-4)23-31(26)38(43)33-19-28(39(47)45-17-15-44(16-18-45)30-9-12-41-29(22-30)25-46)7-11-40(33)32-24-37(51-5)35(49-3)21-27(32)8-13-42-40/h9,12,20-24,28,33,38,42,46H,6-8,10-11,13-19,25H2,1-5H3.
What are the key properties of [3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,4'-cyclohexane]-1'-yl]-[4-[2-(hydroxymethyl)-4-pyridinyl]piperazin-1-yl]methanone?
[3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,4'-cyclohexane]-1'-yl]-[4-[2-(hydroxymethyl)-4-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 699.89 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,4'-cyclohexane]-1'-yl]-[4-[2-(hydroxymethyl)-4-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 86592715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).