[4-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]-2-methylpyrimidin-5-yl]-morpholin-4-ylmethanone

C25H27N5O3 — CID 92640609

IUPAC[4-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]-2-methylpyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCc1ncc(C(=O)N2CCOCC2)c([C@H]2CCCCN2C(=O)c2nccc3ccccc23)n1
InChIInChI=1S/C25H27N5O3/c1-17-27-16-20(24(31)29-12-14-33-15-13-29)22(28-17)21-8-4-5-11-30(21)25(32)23-19-7-3-2-6-18(19)9-10-26-23/h2-3,6-7,9-10,16,21H,4-5,8,11-15H2,1H3/t21-/m1/s1
InChIKeyZLGBSQMEQPONOS-OAQYLSRUSA-N
MW445.52 g/mol
LogP3.17
Rot. Bonds3

About [4-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]-2-methylpyrimidin-5-yl]-morpholin-4-ylmethanone

[4-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]-2-methylpyrimidin-5-yl]-morpholin-4-ylmethanone (PubChem CID 92640609) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is [4-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]-2-methylpyrimidin-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]-2-methylpyrimidin-5-yl]-morpholin-4-ylmethanone
PubChem CID92640609
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name[4-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]-2-methylpyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCc1ncc(C(=O)N2CCOCC2)c([C@H]2CCCCN2C(=O)c2nccc3ccccc23)n1
InChIInChI=1S/C25H27N5O3/c1-17-27-16-20(24(31)29-12-14-33-15-13-29)22(28-17)21-8-4-5-11-30(21)25(32)23-19-7-3-2-6-18(19)9-10-26-23/h2-3,6-7,9-10,16,21H,4-5,8,11-15H2,1H3/t21-/m1/s1
InChIKeyZLGBSQMEQPONOS-OAQYLSRUSA-N
XLogP3.17
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]-2-methylpyrimidin-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]-2-methylpyrimidin-5-yl]-morpholin-4-ylmethanone (CID 92640609) is [4-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]-2-methylpyrimidin-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]-2-methylpyrimidin-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]-2-methylpyrimidin-5-yl]-morpholin-4-ylmethanone is Cc1ncc(C(=O)N2CCOCC2)c([C@H]2CCCCN2C(=O)c2nccc3ccccc23)n1.
What is the InChIKey of [4-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]-2-methylpyrimidin-5-yl]-morpholin-4-ylmethanone?
The InChIKey is ZLGBSQMEQPONOS-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-17-27-16-20(24(31)29-12-14-33-15-13-29)22(28-17)21-8-4-5-11-30(21)25(32)23-19-7-3-2-6-18(19)9-10-26-23/h2-3,6-7,9-10,16,21H,4-5,8,11-15H2,1H3/t21-/m1/s1.
What are the key properties of [4-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]-2-methylpyrimidin-5-yl]-morpholin-4-ylmethanone?
[4-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]-2-methylpyrimidin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 445.52 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]-2-methylpyrimidin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 92640609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).