phenyl N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate

C22H21N5O4 — CID 122601454

IUPACphenyl N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate
SMILESCN(CC#Cc1nc2c([nH]1)c(=O)n(C1CC1)c(=O)n2C1CC1)C(=O)Oc1ccccc1
InChIInChI=1S/C22H21N5O4/c1-25(22(30)31-16-6-3-2-4-7-16)13-5-8-17-23-18-19(24-17)26(14-9-10-14)21(29)27(20(18)28)15-11-12-15/h2-4,6-7,14-15H,9-13H2,1H3,(H,23,24)
InChIKeyXZWNKWWLKTVVLS-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.04
Rot. Bonds4

About phenyl N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate

phenyl N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate (PubChem CID 122601454) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is phenyl N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate.

Molecular Properties

Compound Namephenyl N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate
PubChem CID122601454
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Namephenyl N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate
SMILESCN(CC#Cc1nc2c([nH]1)c(=O)n(C1CC1)c(=O)n2C1CC1)C(=O)Oc1ccccc1
InChIInChI=1S/C22H21N5O4/c1-25(22(30)31-16-6-3-2-4-7-16)13-5-8-17-23-18-19(24-17)26(14-9-10-14)21(29)27(20(18)28)15-11-12-15/h2-4,6-7,14-15H,9-13H2,1H3,(H,23,24)
InChIKeyXZWNKWWLKTVVLS-UHFFFAOYSA-N
XLogP2.04
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate?
The IUPAC name of phenyl N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate (CID 122601454) is phenyl N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate.
What is the SMILES notation for phenyl N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate?
The canonical SMILES for phenyl N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate is CN(CC#Cc1nc2c([nH]1)c(=O)n(C1CC1)c(=O)n2C1CC1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate?
The InChIKey is XZWNKWWLKTVVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-25(22(30)31-16-6-3-2-4-7-16)13-5-8-17-23-18-19(24-17)26(14-9-10-14)21(29)27(20(18)28)15-11-12-15/h2-4,6-7,14-15H,9-13H2,1H3,(H,23,24).
What are the key properties of phenyl N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate?
phenyl N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate has a molecular weight of 419.44 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[3-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)prop-2-ynyl]-N-methylcarbamate is sourced from PubChem (CID 122601454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).