(Z)-but-2-enedioic acid;N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-(propan-2-ylamino)acetamide

C25H31N3O5 — CID 24832290

IUPAC(Z)-but-2-enedioic acid;N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-(propan-2-ylamino)acetamide
SMILESCC(C)NCC(=O)Nc1cccc2c1CN(C)CC2c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H27N3O.C4H4O4/c1-15(2)22-12-21(25)23-20-11-7-10-17-18(13-24(3)14-19(17)20)16-8-5-4-6-9-16;5-3(6)1-2-4(7)8/h4-11,15,18,22H,12-14H2,1-3H3,(H,23,25);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOYSKUHPYOUHYHI-BTJKTKAUSA-N
MW453.54 g/mol
LogP2.91
Rot. Bonds7

About (Z)-but-2-enedioic acid;N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-(propan-2-ylamino)acetamide

(Z)-but-2-enedioic acid;N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-(propan-2-ylamino)acetamide (PubChem CID 24832290) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-(propan-2-ylamino)acetamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-(propan-2-ylamino)acetamide
PubChem CID24832290
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name(Z)-but-2-enedioic acid;N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-(propan-2-ylamino)acetamide
SMILESCC(C)NCC(=O)Nc1cccc2c1CN(C)CC2c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H27N3O.C4H4O4/c1-15(2)22-12-21(25)23-20-11-7-10-17-18(13-24(3)14-19(17)20)16-8-5-4-6-9-16;5-3(6)1-2-4(7)8/h4-11,15,18,22H,12-14H2,1-3H3,(H,23,25);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOYSKUHPYOUHYHI-BTJKTKAUSA-N
XLogP2.91
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (Z)-but-2-enedioic acid;N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-(propan-2-ylamino)acetamide?
The IUPAC name of (Z)-but-2-enedioic acid;N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-(propan-2-ylamino)acetamide (CID 24832290) is (Z)-but-2-enedioic acid;N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-(propan-2-ylamino)acetamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-(propan-2-ylamino)acetamide?
The canonical SMILES for (Z)-but-2-enedioic acid;N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-(propan-2-ylamino)acetamide is CC(C)NCC(=O)Nc1cccc2c1CN(C)CC2c1ccccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-(propan-2-ylamino)acetamide?
The InChIKey is OYSKUHPYOUHYHI-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H27N3O.C4H4O4/c1-15(2)22-12-21(25)23-20-11-7-10-17-18(13-24(3)14-19(17)20)16-8-5-4-6-9-16;5-3(6)1-2-4(7)8/h4-11,15,18,22H,12-14H2,1-3H3,(H,23,25);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-(propan-2-ylamino)acetamide?
(Z)-but-2-enedioic acid;N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-(propan-2-ylamino)acetamide has a molecular weight of 453.54 g/mol, XLogP of 2.91, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-(propan-2-ylamino)acetamide is sourced from PubChem (CID 24832290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).