1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propan-2-ol

C21H28N4O3S — CID 133351262

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propan-2-ol
SMILESO=S(=O)(c1ccc(NCC(O)CN2CCc3ccccc3C2)nc1)N1CCCC1
InChIInChI=1S/C21H28N4O3S/c26-19(16-24-12-9-17-5-1-2-6-18(17)15-24)13-22-21-8-7-20(14-23-21)29(27,28)25-10-3-4-11-25/h1-2,5-8,14,19,26H,3-4,9-13,15-16H2,(H,22,23)
InChIKeyXOHNDGBOYQAQHM-UHFFFAOYSA-N
MW416.55 g/mol
LogP1.70
Rot. Bonds7

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propan-2-ol (PubChem CID 133351262) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propan-2-ol
PubChem CID133351262
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propan-2-ol
SMILESO=S(=O)(c1ccc(NCC(O)CN2CCc3ccccc3C2)nc1)N1CCCC1
InChIInChI=1S/C21H28N4O3S/c26-19(16-24-12-9-17-5-1-2-6-18(17)15-24)13-22-21-8-7-20(14-23-21)29(27,28)25-10-3-4-11-25/h1-2,5-8,14,19,26H,3-4,9-13,15-16H2,(H,22,23)
InChIKeyXOHNDGBOYQAQHM-UHFFFAOYSA-N
XLogP1.70
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propan-2-ol with MolForge

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Related Compounds

1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)methyl]imidazolidin-2-one
CID 139526840
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitro-4-piperidin-1-ylsulfonylanilino)propan-2-ol
CID 55627077
5-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyrazine-2-carbonitrile
CID 133290981
N-benzyl-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 5268156
(2S)-1-[(6-chloropyrazin-2-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 96528543
2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]acetamide
CID 8567255
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 2331090
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6-nitroquinolin-2-yl)amino]propan-2-ol
CID 133351321
5-piperidin-1-ylsulfonyl-N-prop-2-ynylpyridin-2-amine
CID 9251897
(1R)-N,N-diethyl-1-(furan-2-yl)-N'-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)ethane-1,2-diamine
CID 96510190
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 9183833
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propane-1-sulfonamide
CID 111439886

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propan-2-ol (CID 133351262) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propan-2-ol is O=S(=O)(c1ccc(NCC(O)CN2CCc3ccccc3C2)nc1)N1CCCC1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propan-2-ol?
The InChIKey is XOHNDGBOYQAQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c26-19(16-24-12-9-17-5-1-2-6-18(17)15-24)13-22-21-8-7-20(14-23-21)29(27,28)25-10-3-4-11-25/h1-2,5-8,14,19,26H,3-4,9-13,15-16H2,(H,22,23).
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propan-2-ol has a molecular weight of 416.55 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propan-2-ol is sourced from PubChem (CID 133351262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).