benzyl N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)cyclohexyl]carbamate

C25H33N5O4 — CID 11995351

IUPACbenzyl N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)cyclohexyl]carbamate
SMILESCCCn1c(=O)c2[nH]c(C3CCC(NC(=O)OCc4ccccc4)CC3)nc2n(CCC)c1=O
InChIInChI=1S/C25H33N5O4/c1-3-14-29-22-20(23(31)30(15-4-2)25(29)33)27-21(28-22)18-10-12-19(13-11-18)26-24(32)34-16-17-8-6-5-7-9-17/h5-9,18-19H,3-4,10-16H2,1-2H3,(H,26,32)(H,27,28)
InChIKeyGNKVWLPYAHCCPN-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.66
Rot. Bonds8

About benzyl N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)cyclohexyl]carbamate

benzyl N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)cyclohexyl]carbamate (PubChem CID 11995351) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is benzyl N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)cyclohexyl]carbamate
PubChem CID11995351
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Namebenzyl N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)cyclohexyl]carbamate
SMILESCCCn1c(=O)c2[nH]c(C3CCC(NC(=O)OCc4ccccc4)CC3)nc2n(CCC)c1=O
InChIInChI=1S/C25H33N5O4/c1-3-14-29-22-20(23(31)30(15-4-2)25(29)33)27-21(28-22)18-10-12-19(13-11-18)26-24(32)34-16-17-8-6-5-7-9-17/h5-9,18-19H,3-4,10-16H2,1-2H3,(H,26,32)(H,27,28)
InChIKeyGNKVWLPYAHCCPN-UHFFFAOYSA-N
XLogP3.66
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)cyclohexyl]carbamate?
The IUPAC name of benzyl N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)cyclohexyl]carbamate (CID 11995351) is benzyl N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)cyclohexyl]carbamate is CCCn1c(=O)c2[nH]c(C3CCC(NC(=O)OCc4ccccc4)CC3)nc2n(CCC)c1=O.
What is the InChIKey of benzyl N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)cyclohexyl]carbamate?
The InChIKey is GNKVWLPYAHCCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-3-14-29-22-20(23(31)30(15-4-2)25(29)33)27-21(28-22)18-10-12-19(13-11-18)26-24(32)34-16-17-8-6-5-7-9-17/h5-9,18-19H,3-4,10-16H2,1-2H3,(H,26,32)(H,27,28).
What are the key properties of benzyl N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)cyclohexyl]carbamate?
benzyl N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)cyclohexyl]carbamate has a molecular weight of 467.57 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)cyclohexyl]carbamate is sourced from PubChem (CID 11995351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).