[(4R)-4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone

C21H30N4O3 — CID 97110069

IUPAC[(4R)-4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
SMILESCc1nc2ccc(C(=O)N3CC[C@](O)(CN4CCOCC4)C(C)(C)C3)cc2[nH]1
InChIInChI=1S/C21H30N4O3/c1-15-22-17-5-4-16(12-18(17)23-15)19(26)25-7-6-21(27,20(2,3)13-25)14-24-8-10-28-11-9-24/h4-5,12,27H,6-11,13-14H2,1-3H3,(H,22,23)/t21-/m0/s1
InChIKeySFDZLVNBERLVEJ-NRFANRHFSA-N
MW386.50 g/mol
LogP1.81
Rot. Bonds3

About [(4R)-4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone

[(4R)-4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone (PubChem CID 97110069) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is [(4R)-4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(4R)-4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
PubChem CID97110069
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name[(4R)-4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
SMILESCc1nc2ccc(C(=O)N3CC[C@](O)(CN4CCOCC4)C(C)(C)C3)cc2[nH]1
InChIInChI=1S/C21H30N4O3/c1-15-22-17-5-4-16(12-18(17)23-15)19(26)25-7-6-21(27,20(2,3)13-25)14-24-8-10-28-11-9-24/h4-5,12,27H,6-11,13-14H2,1-3H3,(H,22,23)/t21-/m0/s1
InChIKeySFDZLVNBERLVEJ-NRFANRHFSA-N
XLogP1.81
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110098110
(2,6-dimethylpyrimidin-4-yl)-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 72874217
ethane;(2-methyl-3H-benzimidazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 144710536
[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 127248040
[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 124944302
1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 72929155
1-[6-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]propan-2-one
CID 135163730
(2-methyl-3H-benzimidazol-5-yl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802203
[3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 46964804
2-[1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]-N-(oxan-4-ylmethyl)acetamide
CID 110085800
(2-methyl-3H-benzimidazol-5-yl)-[(2R)-2-[5-(morpholine-4-carbonyl)-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 92623249
(3-fluorophenyl)-[4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110802344

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone?
The IUPAC name of [(4R)-4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone (CID 97110069) is [(4R)-4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone.
What is the SMILES notation for [(4R)-4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone?
The canonical SMILES for [(4R)-4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone is Cc1nc2ccc(C(=O)N3CC[C@](O)(CN4CCOCC4)C(C)(C)C3)cc2[nH]1.
What is the InChIKey of [(4R)-4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone?
The InChIKey is SFDZLVNBERLVEJ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-15-22-17-5-4-16(12-18(17)23-15)19(26)25-7-6-21(27,20(2,3)13-25)14-24-8-10-28-11-9-24/h4-5,12,27H,6-11,13-14H2,1-3H3,(H,22,23)/t21-/m0/s1.
What are the key properties of [(4R)-4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone?
[(4R)-4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone has a molecular weight of 386.50 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 97110069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).