1-[3-[[6-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]methyl]azetidin-1-yl]ethanone

C23H31N5O2 — CID 147540213

IUPAC1-[3-[[6-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]methyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(Cc2cc(CNCC(O)CN3CCc4ccccc4C3)ncn2)C1
InChIInChI=1S/C23H31N5O2/c1-17(29)28-12-18(13-28)8-21-9-22(26-16-25-21)10-24-11-23(30)15-27-7-6-19-4-2-3-5-20(19)14-27/h2-5,9,16,18,23-24,30H,6-8,10-15H2,1H3
InChIKeyFOTGAWMUFISGAD-UHFFFAOYSA-N
MW409.53 g/mol
LogP1.01
Rot. Bonds8

About 1-[3-[[6-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]methyl]azetidin-1-yl]ethanone

1-[3-[[6-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]methyl]azetidin-1-yl]ethanone (PubChem CID 147540213) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[3-[[6-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]methyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[6-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]methyl]azetidin-1-yl]ethanone
PubChem CID147540213
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name1-[3-[[6-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]methyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(Cc2cc(CNCC(O)CN3CCc4ccccc4C3)ncn2)C1
InChIInChI=1S/C23H31N5O2/c1-17(29)28-12-18(13-28)8-21-9-22(26-16-25-21)10-24-11-23(30)15-27-7-6-19-4-2-3-5-20(19)14-27/h2-5,9,16,18,23-24,30H,6-8,10-15H2,1H3
InChIKeyFOTGAWMUFISGAD-UHFFFAOYSA-N
XLogP1.01
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[6-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]methyl]azetidin-1-yl]ethanone with MolForge

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Related Compounds

6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 146253808
6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide
CID 158465715
(2E)-1-[4-[[6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methoxyiminopropan-1-one
CID 174069522
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfonylethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide
CID 161237039
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide
CID 146843257
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-methoxycyclobutyl)methyl]pyrimidine-4-carboxamide
CID 147633885
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]pyrimidine-4-carboxamide
CID 147382402
3-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 148532900
6-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 158007785
6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-4-carboxamide
CID 118554065
6-(1-acetylpiperidin-4-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 123459655
1-cycloheptyloxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[[4-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]methyl]piperidin-1-yl]ethanone;1-[4-[[6-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrrolidin-3-yl)oxypropan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylmethoxypropan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-[(1-propan-2-ylazetidin-3-yl)methyl]pyrimidin-4-yl]methylamino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrrolidin-3-yloxypropan-2-ol
CID 159285023

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]methyl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[6-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]methyl]azetidin-1-yl]ethanone (CID 147540213) is 1-[3-[[6-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]methyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[6-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]methyl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[6-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]methyl]azetidin-1-yl]ethanone is CC(=O)N1CC(Cc2cc(CNCC(O)CN3CCc4ccccc4C3)ncn2)C1.
What is the InChIKey of 1-[3-[[6-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]methyl]azetidin-1-yl]ethanone?
The InChIKey is FOTGAWMUFISGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-17(29)28-12-18(13-28)8-21-9-22(26-16-25-21)10-24-11-23(30)15-27-7-6-19-4-2-3-5-20(19)14-27/h2-5,9,16,18,23-24,30H,6-8,10-15H2,1H3.
What are the key properties of 1-[3-[[6-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]methyl]azetidin-1-yl]ethanone?
1-[3-[[6-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]methyl]azetidin-1-yl]ethanone has a molecular weight of 409.53 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]methyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 147540213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).