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

C27H35N5O2 — CID 146729483

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[(3S)-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-/m0/s1
InChIKeyRHDNWONSYNOLSN-FQEVSTJZSA-N
MW461.61 g/mol
LogP3.45
Rot. Bonds7

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

1-[(3S)-3-methylmorpholin-4-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one (PubChem CID 146729483) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 1-[(3S)-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-[(3S)-3-methylmorpholin-4-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one
PubChem CID146729483
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name1-[(3S)-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-/m0/s1
InChIKeyRHDNWONSYNOLSN-FQEVSTJZSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-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-[(3S)-3-methylmorpholin-4-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one (CID 146729483) is 1-[(3S)-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-[(3S)-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-[(3S)-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-[(3S)-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-FQEVSTJZSA-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-/m0/s1.
What are the key properties of 1-[(3S)-3-methylmorpholin-4-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one?
1-[(3S)-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-[(3S)-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 146729483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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