2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C16H17N3O — CID 135402512

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CCc3ccccc3C2)nc2c1CCC2
InChIInChI=1S/C16H17N3O/c20-15-13-6-3-7-14(13)17-16(18-15)19-9-8-11-4-1-2-5-12(11)10-19/h1-2,4-5H,3,6-10H2,(H,17,18,20)
InChIKeyPCVKCLONLDZDTB-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.82
Rot. Bonds1

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 135402512) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID135402512
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CCc3ccccc3C2)nc2c1CCC2
InChIInChI=1S/C16H17N3O/c20-15-13-6-3-7-14(13)17-16(18-15)19-9-8-11-4-1-2-5-12(11)10-19/h1-2,4-5H,3,6-10H2,(H,17,18,20)
InChIKeyPCVKCLONLDZDTB-UHFFFAOYSA-N
XLogP1.82
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 135402512) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is O=c1[nH]c(N2CCc3ccccc3C2)nc2c1CCC2.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is PCVKCLONLDZDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c20-15-13-6-3-7-14(13)17-16(18-15)19-9-8-11-4-1-2-5-12(11)10-19/h1-2,4-5H,3,6-10H2,(H,17,18,20).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 267.33 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 135402512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).