(2S)-N-cycloheptyl-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)propanamide

C17H25N5O3 — CID 25358585

IUPAC(2S)-N-cycloheptyl-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)propanamide
SMILESC[C@@H](C(=O)NC1CCCCCC1)n1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C17H25N5O3/c1-11(15(23)19-12-8-6-4-5-7-9-12)22-16(24)13-14(18-10-20(13)2)21(3)17(22)25/h10-12H,4-9H2,1-3H3,(H,19,23)/t11-/m0/s1
InChIKeyFNHCJHZUNTUIOH-NSHDSACASA-N
MW347.42 g/mol
LogP0.83
Rot. Bonds3

About (2S)-N-cycloheptyl-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)propanamide

(2S)-N-cycloheptyl-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)propanamide (PubChem CID 25358585) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is (2S)-N-cycloheptyl-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-cycloheptyl-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)propanamide
PubChem CID25358585
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name(2S)-N-cycloheptyl-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)propanamide
SMILESC[C@@H](C(=O)NC1CCCCCC1)n1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C17H25N5O3/c1-11(15(23)19-12-8-6-4-5-7-9-12)22-16(24)13-14(18-10-20(13)2)21(3)17(22)25/h10-12H,4-9H2,1-3H3,(H,19,23)/t11-/m0/s1
InChIKeyFNHCJHZUNTUIOH-NSHDSACASA-N
XLogP0.83
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3,7-trimethylpurine-2,6-dione
CID 131953138
hydroxysilane;1,3,7-trimethylpurine-2,6-dione
CID 159880606
iron;1,3,7-trimethylpurine-2,6-dione
CID 158445461
N-cyclopropyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide
CID 78826422
acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione
CID 70407407
(2R)-N-cyclohexyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylpropanamide
CID 41173318
[2-(cyclohexylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4240792
1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione
CID 121279243
methylidenepalladium;1,3,7-trimethylpurine-2,6-dione
CID 175189767
methoxymethane;1,3,7-trimethylpurine-2,6-dione
CID 175086770
N-cyclohexyl-2-(1-oxo-4-phenylphthalazin-2-yl)propanamide
CID 11291808
1-[(1S)-1-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 70232671

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cycloheptyl-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)propanamide?
The IUPAC name of (2S)-N-cycloheptyl-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)propanamide (CID 25358585) is (2S)-N-cycloheptyl-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)propanamide.
What is the SMILES notation for (2S)-N-cycloheptyl-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)propanamide?
The canonical SMILES for (2S)-N-cycloheptyl-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)propanamide is C[C@@H](C(=O)NC1CCCCCC1)n1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of (2S)-N-cycloheptyl-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)propanamide?
The InChIKey is FNHCJHZUNTUIOH-NSHDSACASA-N. The full InChI is InChI=1S/C17H25N5O3/c1-11(15(23)19-12-8-6-4-5-7-9-12)22-16(24)13-14(18-10-20(13)2)21(3)17(22)25/h10-12H,4-9H2,1-3H3,(H,19,23)/t11-/m0/s1.
What are the key properties of (2S)-N-cycloheptyl-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)propanamide?
(2S)-N-cycloheptyl-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)propanamide has a molecular weight of 347.42 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cycloheptyl-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)propanamide is sourced from PubChem (CID 25358585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).