1-[(3R)-3-methylmorpholin-4-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one

C27H35N5O2 — CID 146729484

IUPAC1-[(3R)-3-methylmorpholin-4-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one
SMILESC[C@@H]1COCCN1CC(=O)Cc1cc2cc(-c3cnn(C)c3CN3CCCCC3)ccc2cn1
InChIInChI=1S/C27H35N5O2/c1-20-19-34-11-10-32(20)17-25(33)14-24-13-23-12-21(6-7-22(23)15-28-24)26-16-29-30(2)27(26)18-31-8-4-3-5-9-31/h6-7,12-13,15-16,20H,3-5,8-11,14,17-19H2,1-2H3/t20-/m1/s1
InChIKeyRHDNWONSYNOLSN-HXUWFJFHSA-N
MW461.61 g/mol
LogP3.45
Rot. Bonds7

About 1-[(3R)-3-methylmorpholin-4-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one

1-[(3R)-3-methylmorpholin-4-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one (PubChem CID 146729484) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 1-[(3R)-3-methylmorpholin-4-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3R)-3-methylmorpholin-4-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one
PubChem CID146729484
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name1-[(3R)-3-methylmorpholin-4-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one
SMILESC[C@@H]1COCCN1CC(=O)Cc1cc2cc(-c3cnn(C)c3CN3CCCCC3)ccc2cn1
InChIInChI=1S/C27H35N5O2/c1-20-19-34-11-10-32(20)17-25(33)14-24-13-23-12-21(6-7-22(23)15-28-24)26-16-29-30(2)27(26)18-31-8-4-3-5-9-31/h6-7,12-13,15-16,20H,3-5,8-11,14,17-19H2,1-2H3/t20-/m1/s1
InChIKeyRHDNWONSYNOLSN-HXUWFJFHSA-N
XLogP3.45
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-Methoxyazetidin-1-yl)(8-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)-1,6-naphthyridin-2-yl)methanone
CID 118660837
[8-[4-(1-Methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-morpholin-4-ylmethanone
CID 118660850
1-[3-(6-methylisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 132168907
1-[3-(6-ethylisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 132169133
1-[3-(5-ethylisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 132186468
1-[3-(5-methylisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 132186772
7-[[3-(2-Methylpropyl)morpholin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide
CID 71565886
7-((2-Isobutylmorpholino)methyl)-4-(1-methyl-1H-pyrazol-4-yl)quinoline-2-carboxamide
CID 89554728
7-[(2,2-Dimethylmorpholin-4-yl)methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide
CID 89554735
7-((2-Ethylmorpholino)methyl)-4-(1-methyl-1H-pyrazol-4-yl)quinoline-2-carboxamide
CID 89554798
7-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide
CID 89554884
7-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide
CID 89554885

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-methylmorpholin-4-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one?
The IUPAC name of 1-[(3R)-3-methylmorpholin-4-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one (CID 146729484) is 1-[(3R)-3-methylmorpholin-4-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3R)-3-methylmorpholin-4-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one?
The canonical SMILES for 1-[(3R)-3-methylmorpholin-4-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one is C[C@@H]1COCCN1CC(=O)Cc1cc2cc(-c3cnn(C)c3CN3CCCCC3)ccc2cn1.
What is the InChIKey of 1-[(3R)-3-methylmorpholin-4-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one?
The InChIKey is RHDNWONSYNOLSN-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-20-19-34-11-10-32(20)17-25(33)14-24-13-23-12-21(6-7-22(23)15-28-24)26-16-29-30(2)27(26)18-31-8-4-3-5-9-31/h6-7,12-13,15-16,20H,3-5,8-11,14,17-19H2,1-2H3/t20-/m1/s1.
What are the key properties of 1-[(3R)-3-methylmorpholin-4-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one?
1-[(3R)-3-methylmorpholin-4-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one has a molecular weight of 461.61 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-methylmorpholin-4-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one is sourced from PubChem (CID 146729484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).