(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]propan-1-one

C20H31N3O2 — CID 95757642

IUPAC(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]propan-1-one
SMILESC[C@H](NCC1CCN(CCO)CC1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H31N3O2/c1-16(21-14-17-6-9-22(10-7-17)12-13-24)20(25)23-11-8-18-4-2-3-5-19(18)15-23/h2-5,16-17,21,24H,6-15H2,1H3/t16-/m0/s1
InChIKeyBSEWKPIJCKQWID-INIZCTEOSA-N
MW345.49 g/mol
LogP1.25
Rot. Bonds6

About (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]propan-1-one

(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]propan-1-one (PubChem CID 95757642) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]propan-1-one
PubChem CID95757642
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]propan-1-one
SMILESC[C@H](NCC1CCN(CCO)CC1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H31N3O2/c1-16(21-14-17-6-9-22(10-7-17)12-13-24)20(25)23-11-8-18-4-2-3-5-19(18)15-23/h2-5,16-17,21,24H,6-15H2,1H3/t16-/m0/s1
InChIKeyBSEWKPIJCKQWID-INIZCTEOSA-N
XLogP1.25
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropylmethylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 71940480
(2S)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-N-(thiophen-2-ylmethyl)propanamide
CID 95606770
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-ylmethylamino)propan-1-one
CID 655966
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-ylmethylamino)propan-1-one
CID 1439849
N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 119647329
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 111113728
2-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119926362
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
CID 73258383
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8598297
2-(4-aminopiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 43556488
[2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium
CID 8909380

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]propan-1-one?
The IUPAC name of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]propan-1-one (CID 95757642) is (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]propan-1-one.
What is the SMILES notation for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]propan-1-one?
The canonical SMILES for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]propan-1-one is C[C@H](NCC1CCN(CCO)CC1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]propan-1-one?
The InChIKey is BSEWKPIJCKQWID-INIZCTEOSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-16(21-14-17-6-9-22(10-7-17)12-13-24)20(25)23-11-8-18-4-2-3-5-19(18)15-23/h2-5,16-17,21,24H,6-15H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]propan-1-one?
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]propan-1-one has a molecular weight of 345.49 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]propan-1-one is sourced from PubChem (CID 95757642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).