but-2-enedioic acid;N-[[5,6-dimethoxy-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide

C30H38N2O8 — CID 173241085

IUPACbut-2-enedioic acid;N-[[5,6-dimethoxy-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide
SMILESCOc1ccc2c(c1OC)CC(C1CCN(CCc3ccccc3)CC1)OC2CNC=O.O=C(O)C=CC(=O)O
InChIInChI=1S/C26H34N2O4.C4H4O4/c1-30-23-9-8-21-22(26(23)31-2)16-24(32-25(21)17-27-18-29)20-11-14-28(15-12-20)13-10-19-6-4-3-5-7-19;5-3(6)1-2-4(7)8/h3-9,18,20,24-25H,10-17H2,1-2H3,(H,27,29);1-2H,(H,5,6)(H,7,8)
InChIKeySOJOHWMLBCXMHU-UHFFFAOYSA-N
MW554.64 g/mol
LogP3.10
Rot. Bonds11

About but-2-enedioic acid;N-[[5,6-dimethoxy-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide

but-2-enedioic acid;N-[[5,6-dimethoxy-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide (PubChem CID 173241085) has the molecular formula C30H38N2O8 and a molecular weight of 554.64 g/mol. Its IUPAC name is but-2-enedioic acid;N-[[5,6-dimethoxy-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide.

Molecular Properties

Compound Namebut-2-enedioic acid;N-[[5,6-dimethoxy-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide
PubChem CID173241085
Molecular FormulaC30H38N2O8
Molecular Weight554.64 g/mol
Exact Mass554.26
IUPAC Namebut-2-enedioic acid;N-[[5,6-dimethoxy-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide
SMILESCOc1ccc2c(c1OC)CC(C1CCN(CCc3ccccc3)CC1)OC2CNC=O.O=C(O)C=CC(=O)O
InChIInChI=1S/C26H34N2O4.C4H4O4/c1-30-23-9-8-21-22(26(23)31-2)16-24(32-25(21)17-27-18-29)20-11-14-28(15-12-20)13-10-19-6-4-3-5-7-19;5-3(6)1-2-4(7)8/h3-9,18,20,24-25H,10-17H2,1-2H3,(H,27,29);1-2H,(H,5,6)(H,7,8)
InChIKeySOJOHWMLBCXMHU-UHFFFAOYSA-N
XLogP3.10
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze but-2-enedioic acid;N-[[5,6-dimethoxy-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide with MolForge

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Launch Full Analysis

Related Compounds

1-benzyl-4-[(1R,3S)-1-(bromomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine
CID 91216250
but-2-enedioic acid;1-(2-phenylethyl)-N-pyrrol-1-ylpiperidin-4-amine
CID 70414111
4-(2-phenylethyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 113108846
2-[4-[(1R,3S)-5-hydroxy-6-methyl-1-[(prop-2-enylamino)methyl]-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-1-phenylethanone
CID 89088660
N-(3-chloro-4-methoxyphenyl)-2-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 15923223
(3,4-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 22107891
N-[(3,4-dimethoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 38198135
1-(2-methoxyphenyl)-1-[1-(2-phenylethyl)piperidin-4-yl]butan-2-one
CID 12741873
(E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole
CID 174292430
(E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide
CID 6449214
3,4,5-trimethoxy-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
CID 45205527
methyl 4-(2-phenylethyl)piperazine-1-carboxylate
CID 1246166

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N-[[5,6-dimethoxy-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide?
The IUPAC name of but-2-enedioic acid;N-[[5,6-dimethoxy-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide (CID 173241085) is but-2-enedioic acid;N-[[5,6-dimethoxy-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide.
What is the SMILES notation for but-2-enedioic acid;N-[[5,6-dimethoxy-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide?
The canonical SMILES for but-2-enedioic acid;N-[[5,6-dimethoxy-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide is COc1ccc2c(c1OC)CC(C1CCN(CCc3ccccc3)CC1)OC2CNC=O.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N-[[5,6-dimethoxy-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide?
The InChIKey is SOJOHWMLBCXMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4.C4H4O4/c1-30-23-9-8-21-22(26(23)31-2)16-24(32-25(21)17-27-18-29)20-11-14-28(15-12-20)13-10-19-6-4-3-5-7-19;5-3(6)1-2-4(7)8/h3-9,18,20,24-25H,10-17H2,1-2H3,(H,27,29);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N-[[5,6-dimethoxy-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide?
but-2-enedioic acid;N-[[5,6-dimethoxy-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide has a molecular weight of 554.64 g/mol, XLogP of 3.10, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N-[[5,6-dimethoxy-3-[1-(2-phenylethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide is sourced from PubChem (CID 173241085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).