(1R,2S,6R,7S)-4-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C25H32N4O3 — CID 10836686

IUPAC(1R,2S,6R,7S)-4-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C25H32N4O3/c30-23-21-16-7-8-17(15-16)22(21)24(31)28(23)12-4-3-11-27-13-9-18(10-14-27)29-20-6-2-1-5-19(20)26-25(29)32/h1-2,5-6,16-18,21-22H,3-4,7-15H2,(H,26,32)/t16-,17+,21+,22-
InChIKeyOICMOBDWEFOCHF-UWSKWSKGSA-N
MW436.56 g/mol
LogP2.78
Rot. Bonds6

About (1R,2S,6R,7S)-4-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2S,6R,7S)-4-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 10836686) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID10836686
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name(1R,2S,6R,7S)-4-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C25H32N4O3/c30-23-21-16-7-8-17(15-16)22(21)24(31)28(23)12-4-3-11-27-13-9-18(10-14-27)29-20-6-2-1-5-19(20)26-25(29)32/h1-2,5-6,16-18,21-22H,3-4,7-15H2,(H,26,32)/t16-,17+,21+,22-
InChIKeyOICMOBDWEFOCHF-UWSKWSKGSA-N
XLogP2.78
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,2S,6R,7S)-4-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Related Compounds

2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]isoindole-1,3-dione
CID 18187410
3-[1-(2-phenylethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 21262755
3-[1-(3-piperidin-4-ylpropyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968501
3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968593
3-[1-[3-(N-phenylanilino)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 12763869
3-[1-[3-[(2-methylpropan-2-yl)oxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968543
3-[1-[3-[ethyl(methyl)amino]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968531
3-[1-(4,4-dimethoxybutyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968490
4-[3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 62705176
3-[1-[3-(4-fluoroanilino)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968540
3-[1-[3-(N-methylanilino)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968530
N,N-dimethyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanamide
CID 51078345

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-4-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 10836686) is (1R,2S,6R,7S)-4-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-4-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-4-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of (1R,2S,6R,7S)-4-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is OICMOBDWEFOCHF-UWSKWSKGSA-N. The full InChI is InChI=1S/C25H32N4O3/c30-23-21-16-7-8-17(15-16)22(21)24(31)28(23)12-4-3-11-27-13-9-18(10-14-27)29-20-6-2-1-5-19(20)26-25(29)32/h1-2,5-6,16-18,21-22H,3-4,7-15H2,(H,26,32)/t16-,17+,21+,22-.
What are the key properties of (1R,2S,6R,7S)-4-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6R,7S)-4-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 436.56 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 10836686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).