8-[1-[2-[3-[[6-ethyl-5-(imidazole-1-carbonyl)-2-pyridinyl]methoxy]-2-methylpropoxy]acetyl]piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione

C30H38N8O6 — CID 167208893

IUPAC8-[1-[2-[3-[[6-ethyl-5-(imidazole-1-carbonyl)-2-pyridinyl]methoxy]-2-methylpropoxy]acetyl]piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCCc1nc(COCC(C)COCC(=O)N2CCC(c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)CC2)ccc1C(=O)n1ccnc1
InChIInChI=1S/C30H38N8O6/c1-5-23-22(28(40)38-13-10-31-18-38)7-6-21(32-23)16-43-14-19(2)15-44-17-24(39)37-11-8-20(9-12-37)26-33-25-27(34-26)35(3)30(42)36(4)29(25)41/h6-7,10,13,18-20H,5,8-9,11-12,14-17H2,1-4H3,(H,33,34)
InChIKeyNABVVSDPNADBLC-UHFFFAOYSA-N
MW606.68 g/mol
LogP1.38
Rot. Bonds11

About 8-[1-[2-[3-[[6-ethyl-5-(imidazole-1-carbonyl)-2-pyridinyl]methoxy]-2-methylpropoxy]acetyl]piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione

8-[1-[2-[3-[[6-ethyl-5-(imidazole-1-carbonyl)-2-pyridinyl]methoxy]-2-methylpropoxy]acetyl]piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 167208893) has the molecular formula C30H38N8O6 and a molecular weight of 606.68 g/mol. Its IUPAC name is 8-[1-[2-[3-[[6-ethyl-5-(imidazole-1-carbonyl)-2-pyridinyl]methoxy]-2-methylpropoxy]acetyl]piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[2-[3-[[6-ethyl-5-(imidazole-1-carbonyl)-2-pyridinyl]methoxy]-2-methylpropoxy]acetyl]piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID167208893
Molecular FormulaC30H38N8O6
Molecular Weight606.68 g/mol
Exact Mass606.29
IUPAC Name8-[1-[2-[3-[[6-ethyl-5-(imidazole-1-carbonyl)-2-pyridinyl]methoxy]-2-methylpropoxy]acetyl]piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCCc1nc(COCC(C)COCC(=O)N2CCC(c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)CC2)ccc1C(=O)n1ccnc1
InChIInChI=1S/C30H38N8O6/c1-5-23-22(28(40)38-13-10-31-18-38)7-6-21(32-23)16-43-14-19(2)15-44-17-24(39)37-11-8-20(9-12-37)26-33-25-27(34-26)35(3)30(42)36(4)29(25)41/h6-7,10,13,18-20H,5,8-9,11-12,14-17H2,1-4H3,(H,33,34)
InChIKeyNABVVSDPNADBLC-UHFFFAOYSA-N
XLogP1.38
TPSA159.23 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.68
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 8-[1-[2-[3-[[6-ethyl-5-(imidazole-1-carbonyl)-2-pyridinyl]methoxy]-2-methylpropoxy]acetyl]piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[2-[3-[[6-ethyl-5-(imidazole-1-carbonyl)-2-pyridinyl]methoxy]-2-methylpropoxy]acetyl]piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[2-[3-[[6-ethyl-5-(imidazole-1-carbonyl)-2-pyridinyl]methoxy]-2-methylpropoxy]acetyl]piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione (CID 167208893) is 8-[1-[2-[3-[[6-ethyl-5-(imidazole-1-carbonyl)-2-pyridinyl]methoxy]-2-methylpropoxy]acetyl]piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-[2-[3-[[6-ethyl-5-(imidazole-1-carbonyl)-2-pyridinyl]methoxy]-2-methylpropoxy]acetyl]piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-[2-[3-[[6-ethyl-5-(imidazole-1-carbonyl)-2-pyridinyl]methoxy]-2-methylpropoxy]acetyl]piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione is CCc1nc(COCC(C)COCC(=O)N2CCC(c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)CC2)ccc1C(=O)n1ccnc1.
What is the InChIKey of 8-[1-[2-[3-[[6-ethyl-5-(imidazole-1-carbonyl)-2-pyridinyl]methoxy]-2-methylpropoxy]acetyl]piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is NABVVSDPNADBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O6/c1-5-23-22(28(40)38-13-10-31-18-38)7-6-21(32-23)16-43-14-19(2)15-44-17-24(39)37-11-8-20(9-12-37)26-33-25-27(34-26)35(3)30(42)36(4)29(25)41/h6-7,10,13,18-20H,5,8-9,11-12,14-17H2,1-4H3,(H,33,34).
What are the key properties of 8-[1-[2-[3-[[6-ethyl-5-(imidazole-1-carbonyl)-2-pyridinyl]methoxy]-2-methylpropoxy]acetyl]piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione?
8-[1-[2-[3-[[6-ethyl-5-(imidazole-1-carbonyl)-2-pyridinyl]methoxy]-2-methylpropoxy]acetyl]piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 606.68 g/mol, XLogP of 1.38, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[2-[3-[[6-ethyl-5-(imidazole-1-carbonyl)-2-pyridinyl]methoxy]-2-methylpropoxy]acetyl]piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 167208893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).