2-(3-nitrosopyrrolidine-1-carbonyl)-6-phenoxy-N-propyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

C24H28N4O4 — CID 142243817

IUPAC2-(3-nitrosopyrrolidine-1-carbonyl)-6-phenoxy-N-propyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C(=O)N1CCC(N=O)C1
InChIInChI=1S/C24H28N4O4/c1-2-12-25-23(29)22-21-9-8-20(32-19-6-4-3-5-7-19)15-17(21)10-14-28(22)24(30)27-13-11-18(16-27)26-31/h3-9,15,18,22H,2,10-14,16H2,1H3,(H,25,29)
InChIKeyMGIJKRBWPJQDIS-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.87
Rot. Bonds6

About 2-(3-nitrosopyrrolidine-1-carbonyl)-6-phenoxy-N-propyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

2-(3-nitrosopyrrolidine-1-carbonyl)-6-phenoxy-N-propyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 142243817) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-(3-nitrosopyrrolidine-1-carbonyl)-6-phenoxy-N-propyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-(3-nitrosopyrrolidine-1-carbonyl)-6-phenoxy-N-propyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID142243817
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name2-(3-nitrosopyrrolidine-1-carbonyl)-6-phenoxy-N-propyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C(=O)N1CCC(N=O)C1
InChIInChI=1S/C24H28N4O4/c1-2-12-25-23(29)22-21-9-8-20(32-19-6-4-3-5-7-19)15-17(21)10-14-28(22)24(30)27-13-11-18(16-27)26-31/h3-9,15,18,22H,2,10-14,16H2,1H3,(H,25,29)
InChIKeyMGIJKRBWPJQDIS-UHFFFAOYSA-N
XLogP3.87
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-thiazol-2-yl)propan-2-yl 6-phenoxy-1-(propylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142096410
tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11306502
N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 20600720
(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-[ethyl(propan-2-yl)amino]ethyl]-2-formyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 142096417
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
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
3-[[6-(4-tert-butylphenoxy)-2-(2-cyclopentylacetyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-(4-phenoxyphenyl)propanoic acid
CID 68870813
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 20600707
1-[(1S)-2-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethanone
CID 71052926

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrosopyrrolidine-1-carbonyl)-6-phenoxy-N-propyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 2-(3-nitrosopyrrolidine-1-carbonyl)-6-phenoxy-N-propyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 142243817) is 2-(3-nitrosopyrrolidine-1-carbonyl)-6-phenoxy-N-propyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 2-(3-nitrosopyrrolidine-1-carbonyl)-6-phenoxy-N-propyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 2-(3-nitrosopyrrolidine-1-carbonyl)-6-phenoxy-N-propyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is CCCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C(=O)N1CCC(N=O)C1.
What is the InChIKey of 2-(3-nitrosopyrrolidine-1-carbonyl)-6-phenoxy-N-propyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is MGIJKRBWPJQDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-2-12-25-23(29)22-21-9-8-20(32-19-6-4-3-5-7-19)15-17(21)10-14-28(22)24(30)27-13-11-18(16-27)26-31/h3-9,15,18,22H,2,10-14,16H2,1H3,(H,25,29).
What are the key properties of 2-(3-nitrosopyrrolidine-1-carbonyl)-6-phenoxy-N-propyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
2-(3-nitrosopyrrolidine-1-carbonyl)-6-phenoxy-N-propyl-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrosopyrrolidine-1-carbonyl)-6-phenoxy-N-propyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 142243817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).