bis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline

C24H32N2O8 — CID 14405660

IUPACbis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCN1CCC(CN2CCc3ccccc3C2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H24N2.2C4H4O4/c1-17-9-6-14(7-10-17)12-18-11-8-15-4-2-3-5-16(15)13-18;2*5-3(6)1-2-4(7)8/h2-5,14H,6-13H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyFQTWFYBHGXECOT-LVEZLNDCSA-N
MW476.53 g/mol
LogP1.81
Rot. Bonds6

About bis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline

bis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 14405660) has the molecular formula C24H32N2O8 and a molecular weight of 476.53 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID14405660
Molecular FormulaC24H32N2O8
Molecular Weight476.53 g/mol
Exact Mass476.22
IUPAC Namebis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCN1CCC(CN2CCc3ccccc3C2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H24N2.2C4H4O4/c1-17-9-6-14(7-10-17)12-18-11-8-15-4-2-3-5-16(15)13-18;2*5-3(6)1-2-4(7)8/h2-5,14H,6-13H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyFQTWFYBHGXECOT-LVEZLNDCSA-N
XLogP1.81
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline with MolForge

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Launch Full Analysis

Related Compounds

(E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 23039552
(E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 23039550
4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoic acid
CID 76940722
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexan-1-amine
CID 60850529
5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 59679526
(3R,4R)-1-benzyl-4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]pyrrolidin-3-ol
CID 24782861
ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 20907559
(Z)-but-2-enedioic acid;11-(2-pyrrolidin-1-ylethyl)-10,12-dihydro-5H-benzo[d][2]benzazocine
CID 6444800
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-enoic acid
CID 77076186
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylhexanoic acid
CID 106713887
2-[(2-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 106740844
phenyl-[(3R)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 100748063

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of bis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline (CID 14405660) is bis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for bis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for bis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline is CN1CCC(CN2CCc3ccccc3C2)CC1.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);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is FQTWFYBHGXECOT-LVEZLNDCSA-N. The full InChI is InChI=1S/C16H24N2.2C4H4O4/c1-17-9-6-14(7-10-17)12-18-11-8-15-4-2-3-5-16(15)13-18;2*5-3(6)1-2-4(7)8/h2-5,14H,6-13H2,1H3;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);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline?
bis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 476.53 g/mol, XLogP of 1.81, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 14405660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).