bis[2-(4-aminopiperidin-1-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]methanone

C37H54N8O3 — CID 175916242

IUPACbis[2-(4-aminopiperidin-1-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]methanone
SMILESNC1CCN(C2C(N3CCc4ccccc4C3)C(O)CN2C(=O)N2CC(O)C(N3CCc4ccccc4C3)C2N2CCC(N)CC2)CC1
InChIInChI=1S/C37H54N8O3/c38-29-11-17-40(18-12-29)35-33(42-15-9-25-5-1-3-7-27(25)21-42)31(46)23-44(35)37(48)45-24-32(47)34(36(45)41-19-13-30(39)14-20-41)43-16-10-26-6-2-4-8-28(26)22-43/h1-8,29-36,46-47H,9-24,38-39H2
InChIKeyKQCYSPUKPTXVCP-UHFFFAOYSA-N
MW658.89 g/mol
LogP0.81
Rot. Bonds4

About bis[2-(4-aminopiperidin-1-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]methanone

bis[2-(4-aminopiperidin-1-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]methanone (PubChem CID 175916242) has the molecular formula C37H54N8O3 and a molecular weight of 658.89 g/mol. Its IUPAC name is bis[2-(4-aminopiperidin-1-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namebis[2-(4-aminopiperidin-1-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]methanone
PubChem CID175916242
Molecular FormulaC37H54N8O3
Molecular Weight658.89 g/mol
Exact Mass658.43
IUPAC Namebis[2-(4-aminopiperidin-1-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]methanone
SMILESNC1CCN(C2C(N3CCc4ccccc4C3)C(O)CN2C(=O)N2CC(O)C(N3CCc4ccccc4C3)C2N2CCC(N)CC2)CC1
InChIInChI=1S/C37H54N8O3/c38-29-11-17-40(18-12-29)35-33(42-15-9-25-5-1-3-7-27(25)21-42)31(46)23-44(35)37(48)45-24-32(47)34(36(45)41-19-13-30(39)14-20-41)43-16-10-26-6-2-4-8-28(26)22-43/h1-8,29-36,46-47H,9-24,38-39H2
InChIKeyKQCYSPUKPTXVCP-UHFFFAOYSA-N
XLogP0.81
TPSA129.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.89
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)cyclopentan-1-ol
CID 165046428
(1S,2S,4R)-4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)cyclopentan-1-ol
CID 163856851
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450
1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-4-amine;hydrochloride
CID 119958944
2-(4-aminopiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 43556488
cyclohexanamine;4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid
CID 66525483
2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone
CID 121153583
tert-butyl (4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepane-1-carboxylate
CID 168859638
2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 81491436
4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propan-2-ylpiperidin-3-ol
CID 176799701
2-(3,4-dihydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid
CID 63067209
(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1-dioxothiolan-3-ol
CID 98754195

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-aminopiperidin-1-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of bis[2-(4-aminopiperidin-1-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]methanone (CID 175916242) is bis[2-(4-aminopiperidin-1-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for bis[2-(4-aminopiperidin-1-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for bis[2-(4-aminopiperidin-1-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]methanone is NC1CCN(C2C(N3CCc4ccccc4C3)C(O)CN2C(=O)N2CC(O)C(N3CCc4ccccc4C3)C2N2CCC(N)CC2)CC1.
What is the InChIKey of bis[2-(4-aminopiperidin-1-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is KQCYSPUKPTXVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N8O3/c38-29-11-17-40(18-12-29)35-33(42-15-9-25-5-1-3-7-27(25)21-42)31(46)23-44(35)37(48)45-24-32(47)34(36(45)41-19-13-30(39)14-20-41)43-16-10-26-6-2-4-8-28(26)22-43/h1-8,29-36,46-47H,9-24,38-39H2.
What are the key properties of bis[2-(4-aminopiperidin-1-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]methanone?
bis[2-(4-aminopiperidin-1-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 658.89 g/mol, XLogP of 0.81, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-aminopiperidin-1-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 175916242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).