3-pyridin-3-ylpropyl 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C25H26N2O4S — CID 20707824

IUPAC3-pyridin-3-ylpropyl 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESO=C(OCCCc1cccnc1)C1Cc2ccccc2CN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H26N2O4S/c28-25(31-15-7-11-20-10-6-14-26-17-20)24-16-22-12-4-5-13-23(22)18-27(24)32(29,30)19-21-8-2-1-3-9-21/h1-6,8-10,12-14,17,24H,7,11,15-16,18-19H2
InChIKeySCXLEIHGZFFASI-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.51
Rot. Bonds8

About 3-pyridin-3-ylpropyl 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

3-pyridin-3-ylpropyl 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 20707824) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID20707824
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name3-pyridin-3-ylpropyl 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESO=C(OCCCc1cccnc1)C1Cc2ccccc2CN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H26N2O4S/c28-25(31-15-7-11-20-10-6-14-26-17-20)24-16-22-12-4-5-13-23(22)18-27(24)32(29,30)19-21-8-2-1-3-9-21/h1-6,8-10,12-14,17,24H,7,11,15-16,18-19H2
InChIKeySCXLEIHGZFFASI-UHFFFAOYSA-N
XLogP3.51
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Phenylmethanesulfonyl-pyrrolidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 9908335
(1R,3aR,4aS,8aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-6-propylsulfonyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one
CID 23631377
3-(Pyridin-3-yl)propyl 1-(3-aminophenylsulfonyl)piperidine-2-carboxylate
CID 50994201
3-pyridin-3-ylpropyl (2S)-1-[(3-nitrophenyl)methylsulfonyl]piperidine-2-carboxylate
CID 134131988
3-Pyridin-3-ylpropyl 1-benzylsulfonylpiperidine-2-carboxylate
CID 134133304
3-pyridin-3-ylpropyl (2S)-1-benzylsulfonylpiperidine-2-carboxylate
CID 134141344
3-Pyridin-3-ylpropyl 1-[(4-nitrophenyl)methylsulfonyl]piperidine-2-carboxylate
CID 134145638
3-pyridin-3-ylpropyl (2S)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-2-carboxylate
CID 134148161
3-pyridin-3-ylpropyl (2S)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-2-carboxylate
CID 134149710
3-pyridin-3-ylpropyl (2S)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylate
CID 134153792
3-Pyridin-3-ylpropyl 1-[(3-nitrophenyl)methylsulfonyl]piperidine-2-carboxylate
CID 134139832
3-Pyridin-3-ylpropyl 1-[[4-(propan-2-ylamino)phenyl]methylsulfonyl]piperidine-2-carboxylate
CID 134143877

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of 3-pyridin-3-ylpropyl 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 20707824) is 3-pyridin-3-ylpropyl 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for 3-pyridin-3-ylpropyl 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for 3-pyridin-3-ylpropyl 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is O=C(OCCCc1cccnc1)C1Cc2ccccc2CN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 3-pyridin-3-ylpropyl 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is SCXLEIHGZFFASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c28-25(31-15-7-11-20-10-6-14-26-17-20)24-16-22-12-4-5-13-23(22)18-27(24)32(29,30)19-21-8-2-1-3-9-21/h1-6,8-10,12-14,17,24H,7,11,15-16,18-19H2.
What are the key properties of 3-pyridin-3-ylpropyl 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
3-pyridin-3-ylpropyl 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 450.56 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl 2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 20707824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).