ethyl 4-[3-(butan-2-ylamino)propyl]-1-phenylisoquinoline-3-carboxylate

C25H30N2O2 — CID 10668146

IUPACethyl 4-[3-(butan-2-ylamino)propyl]-1-phenylisoquinoline-3-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2)c2ccccc2c1CCCNC(C)CC
InChIInChI=1S/C25H30N2O2/c1-4-18(3)26-17-11-16-22-20-14-9-10-15-21(20)23(19-12-7-6-8-13-19)27-24(22)25(28)29-5-2/h6-10,12-15,18,26H,4-5,11,16-17H2,1-3H3
InChIKeyNYJKABPPQARLEN-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.40
Rot. Bonds9

About ethyl 4-[3-(butan-2-ylamino)propyl]-1-phenylisoquinoline-3-carboxylate

ethyl 4-[3-(butan-2-ylamino)propyl]-1-phenylisoquinoline-3-carboxylate (PubChem CID 10668146) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is ethyl 4-[3-(butan-2-ylamino)propyl]-1-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(butan-2-ylamino)propyl]-1-phenylisoquinoline-3-carboxylate
PubChem CID10668146
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Nameethyl 4-[3-(butan-2-ylamino)propyl]-1-phenylisoquinoline-3-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2)c2ccccc2c1CCCNC(C)CC
InChIInChI=1S/C25H30N2O2/c1-4-18(3)26-17-11-16-22-20-14-9-10-15-21(20)23(19-12-7-6-8-13-19)27-24(22)25(28)29-5-2/h6-10,12-15,18,26H,4-5,11,16-17H2,1-3H3
InChIKeyNYJKABPPQARLEN-UHFFFAOYSA-N
XLogP5.40
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-phenylphthalazine-1-carboxylate
CID 102221733
ethyl 4-pentyl-2-phenylquinoline-3-carboxylate
CID 45141730
ethyl 3-methyl-6-(4-phenylphenyl)-5-propan-2-ylpyrazine-2-carboxylate
CID 134999030
ethyl 1-phenyl-3-prop-2-enylisoquinoline-4-carboxylate
CID 102482698
dimethyl 1-phenylisoquinoline-3,4-dicarboxylate
CID 11858745
5-ethoxycarbonyl-2,4-diethyl-6-phenylpyridine-3-carboxylic acid
CID 10853649
ethyl 4-(2-propylquinazolin-4-yl)benzoate
CID 142506086
ethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241116
ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate
CID 103104608
ethyl 4,5-diphenyl-1,3-thiazole-2-carboxylate
CID 66524921
ethyl 2-(3-hydroxypropylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 53306075
ethyl 2-hydrazinyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 71660499

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(butan-2-ylamino)propyl]-1-phenylisoquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[3-(butan-2-ylamino)propyl]-1-phenylisoquinoline-3-carboxylate (CID 10668146) is ethyl 4-[3-(butan-2-ylamino)propyl]-1-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[3-(butan-2-ylamino)propyl]-1-phenylisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[3-(butan-2-ylamino)propyl]-1-phenylisoquinoline-3-carboxylate is CCOC(=O)c1nc(-c2ccccc2)c2ccccc2c1CCCNC(C)CC.
What is the InChIKey of ethyl 4-[3-(butan-2-ylamino)propyl]-1-phenylisoquinoline-3-carboxylate?
The InChIKey is NYJKABPPQARLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-4-18(3)26-17-11-16-22-20-14-9-10-15-21(20)23(19-12-7-6-8-13-19)27-24(22)25(28)29-5-2/h6-10,12-15,18,26H,4-5,11,16-17H2,1-3H3.
What are the key properties of ethyl 4-[3-(butan-2-ylamino)propyl]-1-phenylisoquinoline-3-carboxylate?
ethyl 4-[3-(butan-2-ylamino)propyl]-1-phenylisoquinoline-3-carboxylate has a molecular weight of 390.53 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(butan-2-ylamino)propyl]-1-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 10668146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).