N-(cyclohexylmethyl)-3-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide

C17H26N5O3+ — CID 73389739

IUPACN-(cyclohexylmethyl)-3-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
SMILESCN1C(=O)C2C(=NC=[N+]2CCC(=O)NCC2CCCCC2)N(C)C1=O
InChIInChI=1S/C17H25N5O3/c1-20-15-14(16(24)21(2)17(20)25)22(11-19-15)9-8-13(23)18-10-12-6-4-3-5-7-12/h11-12,14H,3-10H2,1-2H3/p+1
InChIKeyAFTIZWMEDBKCTM-UHFFFAOYSA-O
MW348.43 g/mol
LogP0.42
Rot. Bonds5

About N-(cyclohexylmethyl)-3-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide

N-(cyclohexylmethyl)-3-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide (PubChem CID 73389739) has the molecular formula C17H26N5O3+ and a molecular weight of 348.43 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-3-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-3-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
PubChem CID73389739
Molecular FormulaC17H26N5O3+
Molecular Weight348.43 g/mol
Exact Mass348.20
IUPAC NameN-(cyclohexylmethyl)-3-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
SMILESCN1C(=O)C2C(=NC=[N+]2CCC(=O)NCC2CCCCC2)N(C)C1=O
InChIInChI=1S/C17H25N5O3/c1-20-15-14(16(24)21(2)17(20)25)22(11-19-15)9-8-13(23)18-10-12-6-4-3-5-7-12/h11-12,14H,3-10H2,1-2H3/p+1
InChIKeyAFTIZWMEDBKCTM-UHFFFAOYSA-O
XLogP0.42
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-3-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide?
The IUPAC name of N-(cyclohexylmethyl)-3-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide (CID 73389739) is N-(cyclohexylmethyl)-3-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide.
What is the SMILES notation for N-(cyclohexylmethyl)-3-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide?
The canonical SMILES for N-(cyclohexylmethyl)-3-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide is CN1C(=O)C2C(=NC=[N+]2CCC(=O)NCC2CCCCC2)N(C)C1=O.
What is the InChIKey of N-(cyclohexylmethyl)-3-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide?
The InChIKey is AFTIZWMEDBKCTM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N5O3/c1-20-15-14(16(24)21(2)17(20)25)22(11-19-15)9-8-13(23)18-10-12-6-4-3-5-7-12/h11-12,14H,3-10H2,1-2H3/p+1.
What are the key properties of N-(cyclohexylmethyl)-3-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide?
N-(cyclohexylmethyl)-3-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide has a molecular weight of 348.43 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-3-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide is sourced from PubChem (CID 73389739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).