3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone

C23H28N4O — CID 171996071

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone
SMILESCc1nc2c(c(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)n1)CCC2
InChIInChI=1S/C23H28N4O/c1-16-24-21-8-4-7-20(21)22(25-16)26-12-10-18(11-13-26)23(28)27-14-9-17-5-2-3-6-19(17)15-27/h2-3,5-6,18H,4,7-15H2,1H3
InChIKeyRKHCAGBCGOCNTD-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.08
Rot. Bonds2

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone (PubChem CID 171996071) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone
PubChem CID171996071
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone
SMILESCc1nc2c(c(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)n1)CCC2
InChIInChI=1S/C23H28N4O/c1-16-24-21-8-4-7-20(21)22(25-16)26-12-10-18(11-13-26)23(28)27-14-9-17-5-2-3-6-19(17)15-27/h2-3,5-6,18H,4,7-15H2,1H3
InChIKeyRKHCAGBCGOCNTD-UHFFFAOYSA-N
XLogP3.08
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone (CID 171996071) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone is Cc1nc2c(c(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)n1)CCC2.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone?
The InChIKey is RKHCAGBCGOCNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-16-24-21-8-4-7-20(21)22(25-16)26-12-10-18(11-13-26)23(28)27-14-9-17-5-2-3-6-19(17)15-27/h2-3,5-6,18H,4,7-15H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone has a molecular weight of 376.50 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 171996071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).