3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone

C23H29N5O2 — CID 155533123

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cc(N3CCOCC3)ncn2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C23H29N5O2/c29-23(28-10-5-18-3-1-2-4-20(18)16-28)19-6-8-26(9-7-19)21-15-22(25-17-24-21)27-11-13-30-14-12-27/h1-4,15,17,19H,5-14,16H2
InChIKeyWSZDBBVTLOHQSX-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.11
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone (PubChem CID 155533123) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone
PubChem CID155533123
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cc(N3CCOCC3)ncn2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C23H29N5O2/c29-23(28-10-5-18-3-1-2-4-20(18)16-28)19-6-8-26(9-7-19)21-15-22(25-17-24-21)27-11-13-30-14-12-27/h1-4,15,17,19H,5-14,16H2
InChIKeyWSZDBBVTLOHQSX-UHFFFAOYSA-N
XLogP2.11
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone (CID 155533123) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone is O=C(C1CCN(c2cc(N3CCOCC3)ncn2)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
The InChIKey is WSZDBBVTLOHQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c29-23(28-10-5-18-3-1-2-4-20(18)16-28)19-6-8-26(9-7-19)21-15-22(25-17-24-21)27-11-13-30-14-12-27/h1-4,15,17,19H,5-14,16H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone has a molecular weight of 407.52 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 155533123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).