bis((E)-but-2-enedioic acid);5,8-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline

C33H42N2O10 — CID 14577419

IUPACbis((E)-but-2-enedioic acid);5,8-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(OC)c2c1CCN(CC1CCN(Cc3cccc(C)c3)CC1)C2.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H34N2O2.2C4H4O4/c1-19-5-4-6-21(15-19)17-26-12-9-20(10-13-26)16-27-14-11-22-23(18-27)25(29-3)8-7-24(22)28-2;2*5-3(6)1-2-4(7)8/h4-8,15,20H,9-14,16-18H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyOABIYUDTFIWBQO-LVEZLNDCSA-N
MW626.70 g/mol
LogP3.71
Rot. Bonds10

About bis((E)-but-2-enedioic acid);5,8-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline

bis((E)-but-2-enedioic acid);5,8-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 14577419) has the molecular formula C33H42N2O10 and a molecular weight of 626.70 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);5,8-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);5,8-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID14577419
Molecular FormulaC33H42N2O10
Molecular Weight626.70 g/mol
Exact Mass626.28
IUPAC Namebis((E)-but-2-enedioic acid);5,8-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(OC)c2c1CCN(CC1CCN(Cc3cccc(C)c3)CC1)C2.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H34N2O2.2C4H4O4/c1-19-5-4-6-21(15-19)17-26-12-9-20(10-13-26)16-27-14-11-22-23(18-27)25(29-3)8-7-24(22)28-2;2*5-3(6)1-2-4(7)8/h4-8,15,20H,9-14,16-18H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyOABIYUDTFIWBQO-LVEZLNDCSA-N
XLogP3.71
TPSA174.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.70
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5,8-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 14577418
(E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 23039552
bis((E)-but-2-enedioic acid);4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 67896208
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine
CID 1148322
3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909541
(E)-1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 46871936
2-[methyl-[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 82548262
N-(4-chloro-2,5-dimethoxyphenyl)-1-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 45012607
methyl 2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980866
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119927879
methyl 4,5-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 45012095
2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]acetohydrazide
CID 17221703

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);5,8-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of bis((E)-but-2-enedioic acid);5,8-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline (CID 14577419) is bis((E)-but-2-enedioic acid);5,8-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for bis((E)-but-2-enedioic acid);5,8-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for bis((E)-but-2-enedioic acid);5,8-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline is COc1ccc(OC)c2c1CCN(CC1CCN(Cc3cccc(C)c3)CC1)C2.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);5,8-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is OABIYUDTFIWBQO-LVEZLNDCSA-N. The full InChI is InChI=1S/C25H34N2O2.2C4H4O4/c1-19-5-4-6-21(15-19)17-26-12-9-20(10-13-26)16-27-14-11-22-23(18-27)25(29-3)8-7-24(22)28-2;2*5-3(6)1-2-4(7)8/h4-8,15,20H,9-14,16-18H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);5,8-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline?
bis((E)-but-2-enedioic acid);5,8-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 626.70 g/mol, XLogP of 3.71, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);5,8-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 14577419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).