N-[2-[(2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]piperidin-2-yl]ethyl]benzamide

C23H28N6O4 — CID 124968105

IUPACN-[2-[(2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]piperidin-2-yl]ethyl]benzamide
SMILESCn1c(=O)c2ncn(CC(=O)N3CCCC[C@H]3CCNC(=O)c3ccccc3)c2n(C)c1=O
InChIInChI=1S/C23H28N6O4/c1-26-21-19(22(32)27(2)23(26)33)25-15-28(21)14-18(30)29-13-7-6-10-17(29)11-12-24-20(31)16-8-4-3-5-9-16/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3,(H,24,31)/t17-/m0/s1
InChIKeyIYHMYTOQRKWQKM-KRWDZBQOSA-N
MW452.52 g/mol
LogP0.63
Rot. Bonds6

About N-[2-[(2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]piperidin-2-yl]ethyl]benzamide

N-[2-[(2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]piperidin-2-yl]ethyl]benzamide (PubChem CID 124968105) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is N-[2-[(2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]piperidin-2-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[(2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]piperidin-2-yl]ethyl]benzamide
PubChem CID124968105
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC NameN-[2-[(2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]piperidin-2-yl]ethyl]benzamide
SMILESCn1c(=O)c2ncn(CC(=O)N3CCCC[C@H]3CCNC(=O)c3ccccc3)c2n(C)c1=O
InChIInChI=1S/C23H28N6O4/c1-26-21-19(22(32)27(2)23(26)33)25-15-28(21)14-18(30)29-13-7-6-10-17(29)11-12-24-20(31)16-8-4-3-5-9-16/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3,(H,24,31)/t17-/m0/s1
InChIKeyIYHMYTOQRKWQKM-KRWDZBQOSA-N
XLogP0.63
TPSA111.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]piperidin-2-yl]ethyl]benzamide?
The IUPAC name of N-[2-[(2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]piperidin-2-yl]ethyl]benzamide (CID 124968105) is N-[2-[(2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]piperidin-2-yl]ethyl]benzamide.
What is the SMILES notation for N-[2-[(2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]piperidin-2-yl]ethyl]benzamide?
The canonical SMILES for N-[2-[(2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]piperidin-2-yl]ethyl]benzamide is Cn1c(=O)c2ncn(CC(=O)N3CCCC[C@H]3CCNC(=O)c3ccccc3)c2n(C)c1=O.
What is the InChIKey of N-[2-[(2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]piperidin-2-yl]ethyl]benzamide?
The InChIKey is IYHMYTOQRKWQKM-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-26-21-19(22(32)27(2)23(26)33)25-15-28(21)14-18(30)29-13-7-6-10-17(29)11-12-24-20(31)16-8-4-3-5-9-16/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3,(H,24,31)/t17-/m0/s1.
What are the key properties of N-[2-[(2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]piperidin-2-yl]ethyl]benzamide?
N-[2-[(2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]piperidin-2-yl]ethyl]benzamide has a molecular weight of 452.52 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]piperidin-2-yl]ethyl]benzamide is sourced from PubChem (CID 124968105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).