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

C29H36N2O7 — CID 14577397

IUPAC(E)-but-2-enedioic acid;[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone
SMILESCOc1ccc(OC)c2c1CCN(CC1CCN(C(=O)c3cccc(C)c3)CC1)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H32N2O3.C4H4O4/c1-18-5-4-6-20(15-18)25(28)27-13-9-19(10-14-27)16-26-12-11-21-22(17-26)24(30-3)8-7-23(21)29-2;5-3(6)1-2-4(7)8/h4-8,15,19H,9-14,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDRXHHTDWIRXQFD-WLHGVMLRSA-N
MW524.61 g/mol
LogP3.63
Rot. Bonds7

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

(E)-but-2-enedioic acid;[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone (PubChem CID 14577397) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone
PubChem CID14577397
Molecular FormulaC29H36N2O7
Molecular Weight524.61 g/mol
Exact Mass524.25
IUPAC Name(E)-but-2-enedioic acid;[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone
SMILESCOc1ccc(OC)c2c1CCN(CC1CCN(C(=O)c3cccc(C)c3)CC1)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H32N2O3.C4H4O4/c1-18-5-4-6-20(15-18)25(28)27-13-9-19(10-14-27)16-26-12-11-21-22(17-26)24(30-3)8-7-23(21)29-2;5-3(6)1-2-4(7)8/h4-8,15,19H,9-14,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDRXHHTDWIRXQFD-WLHGVMLRSA-N
XLogP3.63
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of (E)-but-2-enedioic acid;[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone (CID 14577397) is (E)-but-2-enedioic acid;[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for (E)-but-2-enedioic acid;[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for (E)-but-2-enedioic acid;[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone is COc1ccc(OC)c2c1CCN(CC1CCN(C(=O)c3cccc(C)c3)CC1)C2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone?
The InChIKey is DRXHHTDWIRXQFD-WLHGVMLRSA-N. The full InChI is InChI=1S/C25H32N2O3.C4H4O4/c1-18-5-4-6-20(15-18)25(28)27-13-9-19(10-14-27)16-26-12-11-21-22(17-26)24(30-3)8-7-23(21)29-2;5-3(6)1-2-4(7)8/h4-8,15,19H,9-14,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone?
(E)-but-2-enedioic acid;[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone has a molecular weight of 524.61 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 14577397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).