but-2-enedioic acid;N-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]propan-2-amine

C19H27NO7 — CID 70622865

IUPACbut-2-enedioic acid;N-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]propan-2-amine
SMILESCOc1cc2c(cc1OC)C(CNC(C)C)OCC2.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H23NO3.C4H4O4/c1-10(2)16-9-15-12-8-14(18-4)13(17-3)7-11(12)5-6-19-15;5-3(6)1-2-4(7)8/h7-8,10,15-16H,5-6,9H2,1-4H3;1-2H,(H,5,6)(H,7,8)
InChIKeyZLOPMJBHUICRNP-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.03
Rot. Bonds7

About but-2-enedioic acid;N-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]propan-2-amine

but-2-enedioic acid;N-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]propan-2-amine (PubChem CID 70622865) has the molecular formula C19H27NO7 and a molecular weight of 381.43 g/mol. Its IUPAC name is but-2-enedioic acid;N-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]propan-2-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;N-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]propan-2-amine
PubChem CID70622865
Molecular FormulaC19H27NO7
Molecular Weight381.43 g/mol
Exact Mass381.18
IUPAC Namebut-2-enedioic acid;N-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]propan-2-amine
SMILESCOc1cc2c(cc1OC)C(CNC(C)C)OCC2.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H23NO3.C4H4O4/c1-10(2)16-9-15-12-8-14(18-4)13(17-3)7-11(12)5-6-19-15;5-3(6)1-2-4(7)8/h7-8,10,15-16H,5-6,9H2,1-4H3;1-2H,(H,5,6)(H,7,8)
InChIKeyZLOPMJBHUICRNP-UHFFFAOYSA-N
XLogP2.03
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.03
H-Bond Donors ≤ 53
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 but-2-enedioic acid;N-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]propan-2-amine?
The IUPAC name of but-2-enedioic acid;N-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]propan-2-amine (CID 70622865) is but-2-enedioic acid;N-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]propan-2-amine.
What is the SMILES notation for but-2-enedioic acid;N-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]propan-2-amine?
The canonical SMILES for but-2-enedioic acid;N-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]propan-2-amine is COc1cc2c(cc1OC)C(CNC(C)C)OCC2.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]propan-2-amine?
The InChIKey is ZLOPMJBHUICRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3.C4H4O4/c1-10(2)16-9-15-12-8-14(18-4)13(17-3)7-11(12)5-6-19-15;5-3(6)1-2-4(7)8/h7-8,10,15-16H,5-6,9H2,1-4H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]propan-2-amine?
but-2-enedioic acid;N-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]propan-2-amine has a molecular weight of 381.43 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]propan-2-amine is sourced from PubChem (CID 70622865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).