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

C27H32N2O5 — CID 23039552

IUPAC(E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC(CN3CCc4ccccc4C3)CC2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H28N2O.C4H4O4/c1-18-5-4-8-21(15-18)23(26)25-13-9-19(10-14-25)16-24-12-11-20-6-2-3-7-22(20)17-24;5-3(6)1-2-4(7)8/h2-8,15,19H,9-14,16-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWLBPNTJFIRTYBJ-WLHGVMLRSA-N
MW464.56 g/mol
LogP3.62
Rot. Bonds5

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

(E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone (PubChem CID 23039552) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone
PubChem CID23039552
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name(E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC(CN3CCc4ccccc4C3)CC2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H28N2O.C4H4O4/c1-18-5-4-8-21(15-18)23(26)25-13-9-19(10-14-25)16-24-12-11-20-6-2-3-7-22(20)17-24;5-3(6)1-2-4(7)8/h2-8,15,19H,9-14,16-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWLBPNTJFIRTYBJ-WLHGVMLRSA-N
XLogP3.62
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 23039550
bis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 14405660
(3-methylphenyl)-[4-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
CID 141155816
(3-methylphenyl)-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-4-ylmethyl)piperidin-1-yl]methanone
CID 19905250
but-2-enedioic acid;2-[[1-[2-(3-methylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 69370600
phenyl-[(3R)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 100748063
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
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
[4-(methylaminomethyl)piperidin-1-yl]-(3-methylphenyl)methanone;hydrochloride
CID 119545466
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 114801549
N-[2-(1-benzoylpiperidin-4-yl)ethyl]-3-methylbenzamide
CID 46378991
3-(4-ethylpiperidine-1-carbonyl)benzoic acid
CID 61421711

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of (E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone (CID 23039552) is (E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for (E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for (E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCC(CN3CCc4ccccc4C3)CC2)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone?
The InChIKey is WLBPNTJFIRTYBJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H28N2O.C4H4O4/c1-18-5-4-8-21(15-18)23(26)25-13-9-19(10-14-25)16-24-12-11-20-6-2-3-7-22(20)17-24;5-3(6)1-2-4(7)8/h2-8,15,19H,9-14,16-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone?
(E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone has a molecular weight of 464.56 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 23039552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).