N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride

C20H36ClN7O3 — CID 67592023

IUPACN,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride
SMILESCCCC1=NC2(N3CCN(C(=O)N(CC)CC)CC3)C(C(=O)N(C)C(=O)N2C)N1C.Cl
InChIInChI=1S/C20H35N7O3.ClH/c1-7-10-15-21-20(16(22(15)4)17(28)23(5)18(29)24(20)6)27-13-11-26(12-14-27)19(30)25(8-2)9-3;/h16H,7-14H2,1-6H3;1H
InChIKeyCJRYCNGWRQEWJI-UHFFFAOYSA-N
MW458.01 g/mol
LogP1.18
Rot. Bonds5

About N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride

N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride (PubChem CID 67592023) has the molecular formula C20H36ClN7O3 and a molecular weight of 458.01 g/mol. Its IUPAC name is N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride
PubChem CID67592023
Molecular FormulaC20H36ClN7O3
Molecular Weight458.01 g/mol
Exact Mass457.26
IUPAC NameN,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride
SMILESCCCC1=NC2(N3CCN(C(=O)N(CC)CC)CC3)C(C(=O)N(C)C(=O)N2C)N1C.Cl
InChIInChI=1S/C20H35N7O3.ClH/c1-7-10-15-21-20(16(22(15)4)17(28)23(5)18(29)24(20)6)27-13-11-26(12-14-27)19(30)25(8-2)9-3;/h16H,7-14H2,1-6H3;1H
InChIKeyCJRYCNGWRQEWJI-UHFFFAOYSA-N
XLogP1.18
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride?
The IUPAC name of N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride (CID 67592023) is N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride?
The canonical SMILES for N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride is CCCC1=NC2(N3CCN(C(=O)N(CC)CC)CC3)C(C(=O)N(C)C(=O)N2C)N1C.Cl.
What is the InChIKey of N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride?
The InChIKey is CJRYCNGWRQEWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7O3.ClH/c1-7-10-15-21-20(16(22(15)4)17(28)23(5)18(29)24(20)6)27-13-11-26(12-14-27)19(30)25(8-2)9-3;/h16H,7-14H2,1-6H3;1H.
What are the key properties of N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride?
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride has a molecular weight of 458.01 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 67592023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).