(6R)-1,10-dimethyl-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one

C21H29N5O2 — CID 97193624

IUPAC(6R)-1,10-dimethyl-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCc1nc2ccc(CC(=O)N3CCN(C)[C@@]4(CCC(=O)N(C)CC4)C3)cc2[nH]1
InChIInChI=1S/C21H29N5O2/c1-15-22-17-5-4-16(12-18(17)23-15)13-20(28)26-11-10-25(3)21(14-26)7-6-19(27)24(2)9-8-21/h4-5,12H,6-11,13-14H2,1-3H3,(H,22,23)/t21-/m1/s1
InChIKeyCCFHHGSIPZBYBJ-OAQYLSRUSA-N
MW383.50 g/mol
LogP1.57
Rot. Bonds2

About (6R)-1,10-dimethyl-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one

(6R)-1,10-dimethyl-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 97193624) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is (6R)-1,10-dimethyl-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name(6R)-1,10-dimethyl-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID97193624
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name(6R)-1,10-dimethyl-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCc1nc2ccc(CC(=O)N3CCN(C)[C@@]4(CCC(=O)N(C)CC4)C3)cc2[nH]1
InChIInChI=1S/C21H29N5O2/c1-15-22-17-5-4-16(12-18(17)23-15)13-20(28)26-11-10-25(3)21(14-26)7-6-19(27)24(2)9-8-21/h4-5,12H,6-11,13-14H2,1-3H3,(H,22,23)/t21-/m1/s1
InChIKeyCCFHHGSIPZBYBJ-OAQYLSRUSA-N
XLogP1.57
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methyl-3H-benzimidazol-5-yl)-1-pyrrolidin-1-ylethanone
CID 110772537
1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 56744296
4-(2H-benzotriazole-5-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72899051
2,2-dimethyl-1-[4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110801573
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 74234087
2-(2-methyl-3H-benzimidazol-5-yl)-1-(5-methylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone
CID 72933179
4-(5-ethoxyfuran-2-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72850908
2-(2-methyl-3H-benzimidazol-5-yl)-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]ethanone
CID 110814291
7-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
CID 50960317
(6S)-4-[2-(2-methoxyethoxy)acetyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97286758
1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride
CID 154907116
2-(4-fluorophenyl)-1-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]ethanone
CID 110643384

Frequently Asked Questions

What is the IUPAC name of (6R)-1,10-dimethyl-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of (6R)-1,10-dimethyl-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 97193624) is (6R)-1,10-dimethyl-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for (6R)-1,10-dimethyl-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for (6R)-1,10-dimethyl-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is Cc1nc2ccc(CC(=O)N3CCN(C)[C@@]4(CCC(=O)N(C)CC4)C3)cc2[nH]1.
What is the InChIKey of (6R)-1,10-dimethyl-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is CCFHHGSIPZBYBJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-15-22-17-5-4-16(12-18(17)23-15)13-20(28)26-11-10-25(3)21(14-26)7-6-19(27)24(2)9-8-21/h4-5,12H,6-11,13-14H2,1-3H3,(H,22,23)/t21-/m1/s1.
What are the key properties of (6R)-1,10-dimethyl-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
(6R)-1,10-dimethyl-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 383.50 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1,10-dimethyl-4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 97193624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).