8-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione

C27H29N5O4 — CID 121370430

IUPAC8-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(OC3CCN(C(=O)C4CC4)CC3)n2Cc2cccc3ccccc23)n(C)c1=O
InChIInChI=1S/C27H29N5O4/c1-29-23-22(25(34)30(2)27(29)35)32(16-19-8-5-7-17-6-3-4-9-21(17)19)26(28-23)36-20-12-14-31(15-13-20)24(33)18-10-11-18/h3-9,18,20H,10-16H2,1-2H3
InChIKeyOHYUWDSTLWJHGG-UHFFFAOYSA-N
MW487.56 g/mol
LogP2.41
Rot. Bonds5

About 8-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione

8-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione (PubChem CID 121370430) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 8-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
PubChem CID121370430
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name8-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(OC3CCN(C(=O)C4CC4)CC3)n2Cc2cccc3ccccc23)n(C)c1=O
InChIInChI=1S/C27H29N5O4/c1-29-23-22(25(34)30(2)27(29)35)32(16-19-8-5-7-17-6-3-4-9-21(17)19)26(28-23)36-20-12-14-31(15-13-20)24(33)18-10-11-18/h3-9,18,20H,10-16H2,1-2H3
InChIKeyOHYUWDSTLWJHGG-UHFFFAOYSA-N
XLogP2.41
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The IUPAC name of 8-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione (CID 121370430) is 8-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 8-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The canonical SMILES for 8-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(OC3CCN(C(=O)C4CC4)CC3)n2Cc2cccc3ccccc23)n(C)c1=O.
What is the InChIKey of 8-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The InChIKey is OHYUWDSTLWJHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-29-23-22(25(34)30(2)27(29)35)32(16-19-8-5-7-17-6-3-4-9-21(17)19)26(28-23)36-20-12-14-31(15-13-20)24(33)18-10-11-18/h3-9,18,20H,10-16H2,1-2H3.
What are the key properties of 8-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
8-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione has a molecular weight of 487.56 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 121370430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).