1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione

C23H29N5O4 — CID 110163601

IUPAC1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2CN(C(=O)CCCn3c(C)nc4ccccc43)CC[C@@]2(C)O)c(=O)[nH]c1=O
InChIInChI=1S/C23H29N5O4/c1-15-13-28(22(31)25-21(15)30)19-14-26(12-10-23(19,3)32)20(29)9-6-11-27-16(2)24-17-7-4-5-8-18(17)27/h4-5,7-8,13,19,32H,6,9-12,14H2,1-3H3,(H,25,30,31)/t19-,23-/m1/s1
InChIKeyOIXQVBAWRBRHHR-AUSIDOKSSA-N
MW439.52 g/mol
LogP1.51
Rot. Bonds5

About 1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione

1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 110163601) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione
PubChem CID110163601
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2CN(C(=O)CCCn3c(C)nc4ccccc43)CC[C@@]2(C)O)c(=O)[nH]c1=O
InChIInChI=1S/C23H29N5O4/c1-15-13-28(22(31)25-21(15)30)19-14-26(12-10-23(19,3)32)20(29)9-6-11-27-16(2)24-17-7-4-5-8-18(17)27/h4-5,7-8,13,19,32H,6,9-12,14H2,1-3H3,(H,25,30,31)/t19-,23-/m1/s1
InChIKeyOIXQVBAWRBRHHR-AUSIDOKSSA-N
XLogP1.51
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione (CID 110163601) is 1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2CN(C(=O)CCCn3c(C)nc4ccccc43)CC[C@@]2(C)O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is OIXQVBAWRBRHHR-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-15-13-28(22(31)25-21(15)30)19-14-26(12-10-23(19,3)32)20(29)9-6-11-27-16(2)24-17-7-4-5-8-18(17)27/h4-5,7-8,13,19,32H,6,9-12,14H2,1-3H3,(H,25,30,31)/t19-,23-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione?
1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 439.52 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 110163601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).