N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide

C22H34N4O3S — CID 3240901

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(NCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCCCC2)CC1
InChIInChI=1S/C22H34N4O3S/c27-22(23-11-17-24-14-8-19-6-2-3-7-21(19)18-24)20-9-15-26(16-10-20)30(28,29)25-12-4-1-5-13-25/h2-3,6-7,20H,1,4-5,8-18H2,(H,23,27)
InChIKeyQJYWHSYAVOGDEA-UHFFFAOYSA-N
MW434.61 g/mol
LogP1.60
Rot. Bonds6

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide (PubChem CID 3240901) has the molecular formula C22H34N4O3S and a molecular weight of 434.61 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
PubChem CID3240901
Molecular FormulaC22H34N4O3S
Molecular Weight434.61 g/mol
Exact Mass434.24
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(NCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCCCC2)CC1
InChIInChI=1S/C22H34N4O3S/c27-22(23-11-17-24-14-8-19-6-2-3-7-21(19)18-24)20-9-15-26(16-10-20)30(28,29)25-12-4-1-5-13-25/h2-3,6-7,20H,1,4-5,8-18H2,(H,23,27)
InChIKeyQJYWHSYAVOGDEA-UHFFFAOYSA-N
XLogP1.60
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide (CID 3240901) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide is O=C(NCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCCCC2)CC1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is QJYWHSYAVOGDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3S/c27-22(23-11-17-24-14-8-19-6-2-3-7-21(19)18-24)20-9-15-26(16-10-20)30(28,29)25-12-4-1-5-13-25/h2-3,6-7,20H,1,4-5,8-18H2,(H,23,27).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 434.61 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3240901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).