4-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate

C18H30N4O3 — CID 69038360

IUPAC4-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate
SMILESO=C1N[C@@H]2CCCC[C@H]2N1C1CC[N+](C(=O)[O-])(C2CCNCC2)CC1
InChIInChI=1S/C18H30N4O3/c23-17-20-15-3-1-2-4-16(15)21(17)13-7-11-22(12-8-13,18(24)25)14-5-9-19-10-6-14/h13-16,19H,1-12H2,(H-,20,23,24,25)/t13?,15-,16-,22?/m1/s1
InChIKeyKDIYXIBKXLWRPG-FEESSWGRSA-N
MW350.46 g/mol
LogP0.40
Rot. Bonds2

About 4-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate

4-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate (PubChem CID 69038360) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name4-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate
PubChem CID69038360
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name4-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate
SMILESO=C1N[C@@H]2CCCC[C@H]2N1C1CC[N+](C(=O)[O-])(C2CCNCC2)CC1
InChIInChI=1S/C18H30N4O3/c23-17-20-15-3-1-2-4-16(15)21(17)13-7-11-22(12-8-13,18(24)25)14-5-9-19-10-6-14/h13-16,19H,1-12H2,(H-,20,23,24,25)/t13?,15-,16-,22?/m1/s1
InChIKeyKDIYXIBKXLWRPG-FEESSWGRSA-N
XLogP0.40
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate?
The IUPAC name of 4-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate (CID 69038360) is 4-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate.
What is the SMILES notation for 4-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate?
The canonical SMILES for 4-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate is O=C1N[C@@H]2CCCC[C@H]2N1C1CC[N+](C(=O)[O-])(C2CCNCC2)CC1.
What is the InChIKey of 4-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate?
The InChIKey is KDIYXIBKXLWRPG-FEESSWGRSA-N. The full InChI is InChI=1S/C18H30N4O3/c23-17-20-15-3-1-2-4-16(15)21(17)13-7-11-22(12-8-13,18(24)25)14-5-9-19-10-6-14/h13-16,19H,1-12H2,(H-,20,23,24,25)/t13?,15-,16-,22?/m1/s1.
What are the key properties of 4-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate?
4-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate is sourced from PubChem (CID 69038360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).