1-[2-[[(3S)-1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile

C24H34N8O3 — CID 67228739

IUPAC1-[2-[[(3S)-1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC(C)=CCn1c(N2CCC[C@H](NCC(=O)N3CCCC3C#N)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C24H34N8O3/c1-16(2)9-12-32-20-21(28(3)24(35)29(4)22(20)34)27-23(32)30-10-5-7-17(15-30)26-14-19(33)31-11-6-8-18(31)13-25/h9,17-18,26H,5-8,10-12,14-15H2,1-4H3/t17-,18?/m0/s1
InChIKeyDBBBZDKGJASTBS-ZENAZSQFSA-N
MW482.59 g/mol
LogP0.47
Rot. Bonds6

About 1-[2-[[(3S)-1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile

1-[2-[[(3S)-1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 67228739) has the molecular formula C24H34N8O3 and a molecular weight of 482.59 g/mol. Its IUPAC name is 1-[2-[[(3S)-1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[[(3S)-1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID67228739
Molecular FormulaC24H34N8O3
Molecular Weight482.59 g/mol
Exact Mass482.28
IUPAC Name1-[2-[[(3S)-1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC(C)=CCn1c(N2CCC[C@H](NCC(=O)N3CCCC3C#N)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C24H34N8O3/c1-16(2)9-12-32-20-21(28(3)24(35)29(4)22(20)34)27-23(32)30-10-5-7-17(15-30)26-14-19(33)31-11-6-8-18(31)13-25/h9,17-18,26H,5-8,10-12,14-15H2,1-4H3/t17-,18?/m0/s1
InChIKeyDBBBZDKGJASTBS-ZENAZSQFSA-N
XLogP0.47
TPSA121.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[2-[[(3S)-1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(3S)-1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-[[(3S)-1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 67228739) is 1-[2-[[(3S)-1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2-[[(3S)-1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-[[(3S)-1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile is CC(C)=CCn1c(N2CCC[C@H](NCC(=O)N3CCCC3C#N)C2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1-[2-[[(3S)-1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is DBBBZDKGJASTBS-ZENAZSQFSA-N. The full InChI is InChI=1S/C24H34N8O3/c1-16(2)9-12-32-20-21(28(3)24(35)29(4)22(20)34)27-23(32)30-10-5-7-17(15-30)26-14-19(33)31-11-6-8-18(31)13-25/h9,17-18,26H,5-8,10-12,14-15H2,1-4H3/t17-,18?/m0/s1.
What are the key properties of 1-[2-[[(3S)-1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
1-[2-[[(3S)-1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 482.59 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(3S)-1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 67228739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).