[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)benzimidazol-5-yl]methanone

C24H25N5O2 — CID 135355581

IUPAC[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)benzimidazol-5-yl]methanone
SMILESCn1c(-c2cc3cccc4c3n2CCO4)nc2cc(C(=O)N3CCC[C@@H](N)C3)ccc21
InChIInChI=1S/C24H25N5O2/c1-27-19-8-7-16(24(30)28-9-3-5-17(25)14-28)12-18(19)26-23(27)20-13-15-4-2-6-21-22(15)29(20)10-11-31-21/h2,4,6-8,12-13,17H,3,5,9-11,14,25H2,1H3/t17-/m1/s1
InChIKeyZOPIBGIHFPKDIA-QGZVFWFLSA-N
MW415.50 g/mol
LogP3.15
Rot. Bonds2

About [(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)benzimidazol-5-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)benzimidazol-5-yl]methanone (PubChem CID 135355581) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)benzimidazol-5-yl]methanone
PubChem CID135355581
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)benzimidazol-5-yl]methanone
SMILESCn1c(-c2cc3cccc4c3n2CCO4)nc2cc(C(=O)N3CCC[C@@H](N)C3)ccc21
InChIInChI=1S/C24H25N5O2/c1-27-19-8-7-16(24(30)28-9-3-5-17(25)14-28)12-18(19)26-23(27)20-13-15-4-2-6-21-22(15)29(20)10-11-31-21/h2,4,6-8,12-13,17H,3,5,9-11,14,25H2,1H3/t17-/m1/s1
InChIKeyZOPIBGIHFPKDIA-QGZVFWFLSA-N
XLogP3.15
TPSA78.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)benzimidazol-5-yl]methanone with MolForge

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Related Compounds

[(3R)-1-[1-methyl-2-(9-oxa-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 135355713
[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(1-propan-2-ylindol-2-yl)benzimidazol-5-yl]methanone
CID 135355682
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 72725333
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride
CID 130366839
[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylindol-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
CID 138492584
[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(pyridin-3-ylmethyl)indol-2-yl]benzimidazol-5-yl]methanone
CID 122702932
(3-aminopiperidin-1-yl)-[2-(3-ethyl-1H-indol-2-yl)-1-methylbenzimidazol-5-yl]methanone
CID 137146153
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride
CID 130366803
(3-aminopiperidin-1-yl)-[2-(1-ethyl-5-hydroxypyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone
CID 123925395
[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
CID 138496367
(3-aminopiperidin-1-yl)-[2-[7-chloro-1-(1,4-dihydropyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
CID 174227351
[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone
CID 122703090

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)benzimidazol-5-yl]methanone?
The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)benzimidazol-5-yl]methanone (CID 135355581) is [(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)benzimidazol-5-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)benzimidazol-5-yl]methanone?
The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)benzimidazol-5-yl]methanone is Cn1c(-c2cc3cccc4c3n2CCO4)nc2cc(C(=O)N3CCC[C@@H](N)C3)ccc21.
What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)benzimidazol-5-yl]methanone?
The InChIKey is ZOPIBGIHFPKDIA-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-27-19-8-7-16(24(30)28-9-3-5-17(25)14-28)12-18(19)26-23(27)20-13-15-4-2-6-21-22(15)29(20)10-11-31-21/h2,4,6-8,12-13,17H,3,5,9-11,14,25H2,1H3/t17-/m1/s1.
What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)benzimidazol-5-yl]methanone?
[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)benzimidazol-5-yl]methanone has a molecular weight of 415.50 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)benzimidazol-5-yl]methanone is sourced from PubChem (CID 135355581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).