N-cycloheptyl-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide

C16H23N5O3 — CID 969944

IUPACN-cycloheptyl-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
SMILESCn1c(=O)c2ncn(CC(=O)NC3CCCCCC3)c2n(C)c1=O
InChIInChI=1S/C16H23N5O3/c1-19-14-13(15(23)20(2)16(19)24)17-10-21(14)9-12(22)18-11-7-5-3-4-6-8-11/h10-11H,3-9H2,1-2H3,(H,18,22)
InChIKeyBJUUIOGWFNUWQF-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.27
Rot. Bonds3

About N-cycloheptyl-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide

N-cycloheptyl-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide (PubChem CID 969944) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is N-cycloheptyl-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide.

Molecular Properties

Compound NameN-cycloheptyl-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
PubChem CID969944
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC NameN-cycloheptyl-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
SMILESCn1c(=O)c2ncn(CC(=O)NC3CCCCCC3)c2n(C)c1=O
InChIInChI=1S/C16H23N5O3/c1-19-14-13(15(23)20(2)16(19)24)17-10-21(14)9-12(22)18-11-7-5-3-4-6-8-11/h10-11H,3-9H2,1-2H3,(H,18,22)
InChIKeyBJUUIOGWFNUWQF-UHFFFAOYSA-N
XLogP0.27
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
The IUPAC name of N-cycloheptyl-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide (CID 969944) is N-cycloheptyl-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide.
What is the SMILES notation for N-cycloheptyl-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
The canonical SMILES for N-cycloheptyl-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide is Cn1c(=O)c2ncn(CC(=O)NC3CCCCCC3)c2n(C)c1=O.
What is the InChIKey of N-cycloheptyl-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
The InChIKey is BJUUIOGWFNUWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-19-14-13(15(23)20(2)16(19)24)17-10-21(14)9-12(22)18-11-7-5-3-4-6-8-11/h10-11H,3-9H2,1-2H3,(H,18,22).
What are the key properties of N-cycloheptyl-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
N-cycloheptyl-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide has a molecular weight of 333.39 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide is sourced from PubChem (CID 969944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).