7-[(3R,4R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3-hydroxy-3-methylpiperidin-4-yl]-1,3-dimethylpurine-2,6-dione

C23H26ClN7O4 — CID 110160541

IUPAC7-[(3R,4R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3-hydroxy-3-methylpiperidin-4-yl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2[C@@H]2CCN(C(=O)CCc3nc4ccc(Cl)cc4[nH]3)C[C@@]2(C)O)n(C)c1=O
InChIInChI=1S/C23H26ClN7O4/c1-23(35)11-30(18(32)7-6-17-26-14-5-4-13(24)10-15(14)27-17)9-8-16(23)31-12-25-20-19(31)21(33)29(3)22(34)28(20)2/h4-5,10,12,16,35H,6-9,11H2,1-3H3,(H,26,27)/t16-,23-/m1/s1
InChIKeyHTGQPNLXFOGRPT-WAIKUNEKSA-N
MW499.96 g/mol
LogP1.12
Rot. Bonds4

About 7-[(3R,4R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3-hydroxy-3-methylpiperidin-4-yl]-1,3-dimethylpurine-2,6-dione

7-[(3R,4R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3-hydroxy-3-methylpiperidin-4-yl]-1,3-dimethylpurine-2,6-dione (PubChem CID 110160541) has the molecular formula C23H26ClN7O4 and a molecular weight of 499.96 g/mol. Its IUPAC name is 7-[(3R,4R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3-hydroxy-3-methylpiperidin-4-yl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3R,4R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3-hydroxy-3-methylpiperidin-4-yl]-1,3-dimethylpurine-2,6-dione
PubChem CID110160541
Molecular FormulaC23H26ClN7O4
Molecular Weight499.96 g/mol
Exact Mass499.17
IUPAC Name7-[(3R,4R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3-hydroxy-3-methylpiperidin-4-yl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2[C@@H]2CCN(C(=O)CCc3nc4ccc(Cl)cc4[nH]3)C[C@@]2(C)O)n(C)c1=O
InChIInChI=1S/C23H26ClN7O4/c1-23(35)11-30(18(32)7-6-17-26-14-5-4-13(24)10-15(14)27-17)9-8-16(23)31-12-25-20-19(31)21(33)29(3)22(34)28(20)2/h4-5,10,12,16,35H,6-9,11H2,1-3H3,(H,26,27)/t16-,23-/m1/s1
InChIKeyHTGQPNLXFOGRPT-WAIKUNEKSA-N
XLogP1.12
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.96
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[(3R,4R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3-hydroxy-3-methylpiperidin-4-yl]-1,3-dimethylpurine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3-hydroxy-3-methylpiperidin-4-yl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3R,4R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3-hydroxy-3-methylpiperidin-4-yl]-1,3-dimethylpurine-2,6-dione (CID 110160541) is 7-[(3R,4R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3-hydroxy-3-methylpiperidin-4-yl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3R,4R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3-hydroxy-3-methylpiperidin-4-yl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3R,4R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3-hydroxy-3-methylpiperidin-4-yl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2[C@@H]2CCN(C(=O)CCc3nc4ccc(Cl)cc4[nH]3)C[C@@]2(C)O)n(C)c1=O.
What is the InChIKey of 7-[(3R,4R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3-hydroxy-3-methylpiperidin-4-yl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is HTGQPNLXFOGRPT-WAIKUNEKSA-N. The full InChI is InChI=1S/C23H26ClN7O4/c1-23(35)11-30(18(32)7-6-17-26-14-5-4-13(24)10-15(14)27-17)9-8-16(23)31-12-25-20-19(31)21(33)29(3)22(34)28(20)2/h4-5,10,12,16,35H,6-9,11H2,1-3H3,(H,26,27)/t16-,23-/m1/s1.
What are the key properties of 7-[(3R,4R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3-hydroxy-3-methylpiperidin-4-yl]-1,3-dimethylpurine-2,6-dione?
7-[(3R,4R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3-hydroxy-3-methylpiperidin-4-yl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 499.96 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3-hydroxy-3-methylpiperidin-4-yl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 110160541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).