N-[2-[ethyl(propan-2-yl)amino]ethyl]-2-formyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide

C24H31N3O3 — CID 142096417

IUPACN-[2-[ethyl(propan-2-yl)amino]ethyl]-2-formyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCN(CCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C=O)C(C)C
InChIInChI=1S/C24H31N3O3/c1-4-26(18(2)3)15-13-25-24(29)23-22-11-10-21(30-20-8-6-5-7-9-20)16-19(22)12-14-27(23)17-28/h5-11,16-18,23H,4,12-15H2,1-3H3,(H,25,29)
InChIKeyQQTZLYDRADEOER-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.38
Rot. Bonds9

About N-[2-[ethyl(propan-2-yl)amino]ethyl]-2-formyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide

N-[2-[ethyl(propan-2-yl)amino]ethyl]-2-formyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 142096417) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[2-[ethyl(propan-2-yl)amino]ethyl]-2-formyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[2-[ethyl(propan-2-yl)amino]ethyl]-2-formyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID142096417
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC NameN-[2-[ethyl(propan-2-yl)amino]ethyl]-2-formyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCN(CCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C=O)C(C)C
InChIInChI=1S/C24H31N3O3/c1-4-26(18(2)3)15-13-25-24(29)23-22-11-10-21(30-20-8-6-5-7-9-20)16-19(22)12-14-27(23)17-28/h5-11,16-18,23H,4,12-15H2,1-3H3,(H,25,29)
InChIKeyQQTZLYDRADEOER-UHFFFAOYSA-N
XLogP3.38
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[ethyl(propan-2-yl)amino]ethyl]-2-formyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide with MolForge

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Related Compounds

N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 20600720
tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11306502
(2-methyl-3-oxobutan-2-yl) 1-[2-[butan-2-yl(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142096362
N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-(methanesulfonamido)-2-phenylacetyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 22888446
N-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethane;formaldehyde;N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 142096389
tert-butyl N-[1-[1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 22888493
[1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-phenylpropanoate
CID 20600690
2-(3-nitrosopyrrolidine-1-carbonyl)-6-phenoxy-N-propyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 142243817
2-(1,3-thiazol-2-yl)propan-2-yl 6-phenoxy-1-(propylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142096410
N-[2-[1-aminoethyl(propan-2-yl)amino]ethyl]-2-(3-methoxy-3-phenylpropanoyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 163910767
3-[[6-(4-tert-butylphenoxy)-2-(2-cyclopentylacetyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-(4-phenoxyphenyl)propanoic acid
CID 68870813
tert-butyl 6-(3-acetamidophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[2-[di(propan-2-yl)amino]ethyl]-2-(3-oxo-1,2-dihydroindene-1-carbonyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;N-[2-[di(propan-2-yl)amino]ethyl]-2-(4-oxo-2-phenylpentanoyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 91250288

Frequently Asked Questions

What is the IUPAC name of N-[2-[ethyl(propan-2-yl)amino]ethyl]-2-formyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of N-[2-[ethyl(propan-2-yl)amino]ethyl]-2-formyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 142096417) is N-[2-[ethyl(propan-2-yl)amino]ethyl]-2-formyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for N-[2-[ethyl(propan-2-yl)amino]ethyl]-2-formyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for N-[2-[ethyl(propan-2-yl)amino]ethyl]-2-formyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide is CCN(CCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C=O)C(C)C.
What is the InChIKey of N-[2-[ethyl(propan-2-yl)amino]ethyl]-2-formyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is QQTZLYDRADEOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-4-26(18(2)3)15-13-25-24(29)23-22-11-10-21(30-20-8-6-5-7-9-20)16-19(22)12-14-27(23)17-28/h5-11,16-18,23H,4,12-15H2,1-3H3,(H,25,29).
What are the key properties of N-[2-[ethyl(propan-2-yl)amino]ethyl]-2-formyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
N-[2-[ethyl(propan-2-yl)amino]ethyl]-2-formyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[ethyl(propan-2-yl)amino]ethyl]-2-formyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 142096417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).