(E)-but-2-enedioic acid;1-methyl-4-(3-phenyl-1H-inden-2-yl)piperidine

C25H27NO4 — CID 6445081

IUPAC(E)-but-2-enedioic acid;1-methyl-4-(3-phenyl-1H-inden-2-yl)piperidine
SMILESCN1CCC(C2=C(c3ccccc3)c3ccccc3C2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H23N.C4H4O4/c1-22-13-11-16(12-14-22)20-15-18-9-5-6-10-19(18)21(20)17-7-3-2-4-8-17;5-3(6)1-2-4(7)8/h2-10,16H,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBWCHCOZTXBYWCO-WLHGVMLRSA-N
MW405.49 g/mol
LogP4.10
Rot. Bonds4

About (E)-but-2-enedioic acid;1-methyl-4-(3-phenyl-1H-inden-2-yl)piperidine

(E)-but-2-enedioic acid;1-methyl-4-(3-phenyl-1H-inden-2-yl)piperidine (PubChem CID 6445081) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-methyl-4-(3-phenyl-1H-inden-2-yl)piperidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-methyl-4-(3-phenyl-1H-inden-2-yl)piperidine
PubChem CID6445081
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name(E)-but-2-enedioic acid;1-methyl-4-(3-phenyl-1H-inden-2-yl)piperidine
SMILESCN1CCC(C2=C(c3ccccc3)c3ccccc3C2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H23N.C4H4O4/c1-22-13-11-16(12-14-22)20-15-18-9-5-6-10-19(18)21(20)17-7-3-2-4-8-17;5-3(6)1-2-4(7)8/h2-10,16H,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBWCHCOZTXBYWCO-WLHGVMLRSA-N
XLogP4.10
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Isoquinoline, 1,2,3,4-tetrahydro-2-methyl-8-phenyl-, 2-butenedioate (1:1)
CID 6447392
4-Ppbp maleate
CID 11682970
AH-9700
CID 9842381
(E)-5-((3S,5R)-8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]oct-2-yl)-pent-2-enoic acid
CID 44350324
(E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 127030821
4-(Diphenylimino)-1-(octylimino)methylpiperidine
CID 6441150
6H-Dibenz(c,g)azonine, 5,7,12,13-tetrahydro-6-isopropyl-, maleate
CID 6444937
(6S,10bS)-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;(E)-but-2-enedioic acid
CID 71461723
1-(4-benzhydrylpiperidin-1-yl)-N-propan-2-ylmethanimine;(E)-but-2-enedioic acid
CID 13097866
1-(4-benzhydrylpiperidin-1-yl)-N-butylmethanimine;(E)-but-2-enedioic acid
CID 13097869
1-(4-benzhydrylpiperidin-1-yl)-N-hexylmethanimine;(E)-but-2-enedioic acid
CID 13097871
1-(4-benzhydrylpiperidin-1-yl)-N-heptylmethanimine;(E)-but-2-enedioic acid
CID 13097873

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-methyl-4-(3-phenyl-1H-inden-2-yl)piperidine?
The IUPAC name of (E)-but-2-enedioic acid;1-methyl-4-(3-phenyl-1H-inden-2-yl)piperidine (CID 6445081) is (E)-but-2-enedioic acid;1-methyl-4-(3-phenyl-1H-inden-2-yl)piperidine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-methyl-4-(3-phenyl-1H-inden-2-yl)piperidine?
The canonical SMILES for (E)-but-2-enedioic acid;1-methyl-4-(3-phenyl-1H-inden-2-yl)piperidine is CN1CCC(C2=C(c3ccccc3)c3ccccc3C2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-methyl-4-(3-phenyl-1H-inden-2-yl)piperidine?
The InChIKey is BWCHCOZTXBYWCO-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H23N.C4H4O4/c1-22-13-11-16(12-14-22)20-15-18-9-5-6-10-19(18)21(20)17-7-3-2-4-8-17;5-3(6)1-2-4(7)8/h2-10,16H,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-methyl-4-(3-phenyl-1H-inden-2-yl)piperidine?
(E)-but-2-enedioic acid;1-methyl-4-(3-phenyl-1H-inden-2-yl)piperidine has a molecular weight of 405.49 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-methyl-4-(3-phenyl-1H-inden-2-yl)piperidine is sourced from PubChem (CID 6445081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).