[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone

C20H28N4O2 — CID 110098110

IUPAC[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
SMILESCc1nc2ccc(C(=O)N3CCCC(O)(CN4CCCC4)CC3)cc2[nH]1
InChIInChI=1S/C20H28N4O2/c1-15-21-17-6-5-16(13-18(17)22-15)19(25)24-11-4-7-20(26,8-12-24)14-23-9-2-3-10-23/h5-6,13,26H,2-4,7-12,14H2,1H3,(H,21,22)
InChIKeyNLMNKTBIYCQELJ-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.32
Rot. Bonds3

About [4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone

[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone (PubChem CID 110098110) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is [4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
PubChem CID110098110
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
SMILESCc1nc2ccc(C(=O)N3CCCC(O)(CN4CCCC4)CC3)cc2[nH]1
InChIInChI=1S/C20H28N4O2/c1-15-21-17-6-5-16(13-18(17)22-15)19(25)24-11-4-7-20(26,8-12-24)14-23-9-2-3-10-23/h5-6,13,26H,2-4,7-12,14H2,1H3,(H,21,22)
InChIKeyNLMNKTBIYCQELJ-UHFFFAOYSA-N
XLogP2.32
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(4R)-4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 97110069
[4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808603
2H-benzotriazol-5-yl-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone
CID 125008475
3H-benzimidazol-5-yl-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone
CID 110098126
(2-methyl-3H-benzimidazol-5-yl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802203
ethane;(2-methyl-3H-benzimidazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 144710536
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110810124
[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(1H-indol-5-yl)methanone
CID 70752590
4-(2-methyl-3H-benzimidazole-5-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813696
(3-fluorophenyl)-[4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110802344
1-(2-methyl-3H-benzimidazol-5-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 82052621
[3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 46964804

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone?
The IUPAC name of [4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone (CID 110098110) is [4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone.
What is the SMILES notation for [4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone?
The canonical SMILES for [4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone is Cc1nc2ccc(C(=O)N3CCCC(O)(CN4CCCC4)CC3)cc2[nH]1.
What is the InChIKey of [4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone?
The InChIKey is NLMNKTBIYCQELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-15-21-17-6-5-16(13-18(17)22-15)19(25)24-11-4-7-20(26,8-12-24)14-23-9-2-3-10-23/h5-6,13,26H,2-4,7-12,14H2,1H3,(H,21,22).
What are the key properties of [4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone?
[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone has a molecular weight of 356.47 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 110098110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).