9-(1-benzylpiperidin-4-yl)-N,N-diethyl-2,6-dioxopurine-3-carboxamide

C22H28N6O3 — CID 142690170

IUPAC9-(1-benzylpiperidin-4-yl)-N,N-diethyl-2,6-dioxopurine-3-carboxamide
SMILESCCN(CC)C(=O)n1c(=O)[nH]c(=O)c2ncn(C3CCN(Cc4ccccc4)CC3)c21
InChIInChI=1S/C22H28N6O3/c1-3-26(4-2)22(31)28-20-18(19(29)24-21(28)30)23-15-27(20)17-10-12-25(13-11-17)14-16-8-6-5-7-9-16/h5-9,15,17H,3-4,10-14H2,1-2H3,(H,24,29,30)
InChIKeyKGBIRFBMFLIYLQ-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.03
Rot. Bonds5

About 9-(1-benzylpiperidin-4-yl)-N,N-diethyl-2,6-dioxopurine-3-carboxamide

9-(1-benzylpiperidin-4-yl)-N,N-diethyl-2,6-dioxopurine-3-carboxamide (PubChem CID 142690170) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 9-(1-benzylpiperidin-4-yl)-N,N-diethyl-2,6-dioxopurine-3-carboxamide.

Molecular Properties

Compound Name9-(1-benzylpiperidin-4-yl)-N,N-diethyl-2,6-dioxopurine-3-carboxamide
PubChem CID142690170
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name9-(1-benzylpiperidin-4-yl)-N,N-diethyl-2,6-dioxopurine-3-carboxamide
SMILESCCN(CC)C(=O)n1c(=O)[nH]c(=O)c2ncn(C3CCN(Cc4ccccc4)CC3)c21
InChIInChI=1S/C22H28N6O3/c1-3-26(4-2)22(31)28-20-18(19(29)24-21(28)30)23-15-27(20)17-10-12-25(13-11-17)14-16-8-6-5-7-9-16/h5-9,15,17H,3-4,10-14H2,1-2H3,(H,24,29,30)
InChIKeyKGBIRFBMFLIYLQ-UHFFFAOYSA-N
XLogP2.03
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(1-benzylpiperidin-4-yl)-N,N-diethyl-2,6-dioxopurine-3-carboxamide?
The IUPAC name of 9-(1-benzylpiperidin-4-yl)-N,N-diethyl-2,6-dioxopurine-3-carboxamide (CID 142690170) is 9-(1-benzylpiperidin-4-yl)-N,N-diethyl-2,6-dioxopurine-3-carboxamide.
What is the SMILES notation for 9-(1-benzylpiperidin-4-yl)-N,N-diethyl-2,6-dioxopurine-3-carboxamide?
The canonical SMILES for 9-(1-benzylpiperidin-4-yl)-N,N-diethyl-2,6-dioxopurine-3-carboxamide is CCN(CC)C(=O)n1c(=O)[nH]c(=O)c2ncn(C3CCN(Cc4ccccc4)CC3)c21.
What is the InChIKey of 9-(1-benzylpiperidin-4-yl)-N,N-diethyl-2,6-dioxopurine-3-carboxamide?
The InChIKey is KGBIRFBMFLIYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-3-26(4-2)22(31)28-20-18(19(29)24-21(28)30)23-15-27(20)17-10-12-25(13-11-17)14-16-8-6-5-7-9-16/h5-9,15,17H,3-4,10-14H2,1-2H3,(H,24,29,30).
What are the key properties of 9-(1-benzylpiperidin-4-yl)-N,N-diethyl-2,6-dioxopurine-3-carboxamide?
9-(1-benzylpiperidin-4-yl)-N,N-diethyl-2,6-dioxopurine-3-carboxamide has a molecular weight of 424.51 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-benzylpiperidin-4-yl)-N,N-diethyl-2,6-dioxopurine-3-carboxamide is sourced from PubChem (CID 142690170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).