ethane;3-pyridin-3-ylpropyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C27H36N2O4 — CID 142038699

IUPACethane;3-pyridin-3-ylpropyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCC.CCC(C)(C)C(=O)C(=O)N1Cc2ccccc2CC1C(=O)OCCCc1cccnc1
InChIInChI=1S/C25H30N2O4.C2H6/c1-4-25(2,3)22(28)23(29)27-17-20-12-6-5-11-19(20)15-21(27)24(30)31-14-8-10-18-9-7-13-26-16-18;1-2/h5-7,9,11-13,16,21H,4,8,10,14-15,17H2,1-3H3;1-2H3
InChIKeyWYXYZQKKFNBFAN-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.54
Rot. Bonds8

About ethane;3-pyridin-3-ylpropyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

ethane;3-pyridin-3-ylpropyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 142038699) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is ethane;3-pyridin-3-ylpropyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethane;3-pyridin-3-ylpropyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID142038699
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Nameethane;3-pyridin-3-ylpropyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCC.CCC(C)(C)C(=O)C(=O)N1Cc2ccccc2CC1C(=O)OCCCc1cccnc1
InChIInChI=1S/C25H30N2O4.C2H6/c1-4-25(2,3)22(28)23(29)27-17-20-12-6-5-11-19(20)15-21(27)24(30)31-14-8-10-18-9-7-13-26-16-18;1-2/h5-7,9,11-13,16,21H,4,8,10,14-15,17H2,1-3H3;1-2H3
InChIKeyWYXYZQKKFNBFAN-UHFFFAOYSA-N
XLogP4.54
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;3-pyridin-3-ylpropyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate
CID 158449179
carbonic acid;3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 67445521
3-pyridin-3-ylpropyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 20707822
3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
CID 11596623
3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate
CID 163689088
3,3-dimethyl-1-[(2R)-2-methyl-1,3-thiazolidin-3-yl]pentane-1,2-dione;3-(3-hydroperoxypropyl)pyridine
CID 142008714
ethyl 2-(1-pyridin-3-ylethenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 163601257
tert-butyl 3-(pyridin-3-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 6733317
3-(1-hydroxypyridin-1-ium-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 142038688
1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide
CID 59107691
3-pyridin-3-ylpropyl 3-oxaldehydoyl-1,3-thiazolidine-2-carboxylate
CID 89383430
3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-thiophen-2-ylacetyl)azetidine-2-carboxylate
CID 70034862

Frequently Asked Questions

What is the IUPAC name of ethane;3-pyridin-3-ylpropyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethane;3-pyridin-3-ylpropyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 142038699) is ethane;3-pyridin-3-ylpropyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethane;3-pyridin-3-ylpropyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethane;3-pyridin-3-ylpropyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is CC.CCC(C)(C)C(=O)C(=O)N1Cc2ccccc2CC1C(=O)OCCCc1cccnc1.
What is the InChIKey of ethane;3-pyridin-3-ylpropyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is WYXYZQKKFNBFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4.C2H6/c1-4-25(2,3)22(28)23(29)27-17-20-12-6-5-11-19(20)15-21(27)24(30)31-14-8-10-18-9-7-13-26-16-18;1-2/h5-7,9,11-13,16,21H,4,8,10,14-15,17H2,1-3H3;1-2H3.
What are the key properties of ethane;3-pyridin-3-ylpropyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
ethane;3-pyridin-3-ylpropyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 452.60 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-pyridin-3-ylpropyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 142038699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).