ethane;4-[3-(hydroxymethyl)phenyl]-4-[2-[(5R,7S)-5-(2-methylbenzimidazol-1-yl)-2-azatricyclo[5.2.0.01,3]nonan-2-yl]ethyl]piperidine-1-carbaldehyde;molecular hydrogen

C35H52N4O2 — CID 142910226

About ethane;4-[3-(hydroxymethyl)phenyl]-4-[2-[(5R,7S)-5-(2-methylbenzimidazol-1-yl)-2-azatricyclo[5.2.0.01,3]nonan-2-yl]ethyl]piperidine-1-carbaldehyde;molecular hydrogen

ethane;4-[3-(hydroxymethyl)phenyl]-4-[2-[(5R,7S)-5-(2-methylbenzimidazol-1-yl)-2-azatricyclo[5.2.0.01,3]nonan-2-yl]ethyl]piperidine-1-carbaldehyde;molecular hydrogen (PubChem CID 142910226) has the molecular formula C35H52N4O2 and a molecular weight of 560.83 g/mol. Its IUPAC name is ethane;4-[3-(hydroxymethyl)phenyl]-4-[2-[(5R,7S)-5-(2-methylbenzimidazol-1-yl)-2-azatricyclo[5.2.0.01,3]nonan-2-yl]ethyl]piperidine-1-carbaldehyde;molecular hydrogen.

Molecular Properties

• Compound Name: ethane;4-[3-(hydroxymethyl)phenyl]-4-[2-[(5R,7S)-5-(2-methylbenzimidazol-1-yl)-2-azatricyclo[5.2.0.01,3]nonan-2-yl]ethyl]piperidine-1-carbaldehyde;molecular hydrogen
• PubChem CID: 142910226
• Molecular Formula: C35H52N4O2
• Molecular Weight: 560.83 g/mol
• Exact Mass: 560.41
• IUPAC Name: ethane;4-[3-(hydroxymethyl)phenyl]-4-[2-[(5R,7S)-5-(2-methylbenzimidazol-1-yl)-2-azatricyclo[5.2.0.01,3]nonan-2-yl]ethyl]piperidine-1-carbaldehyde;molecular hydrogen
• SMILES: CC.CC.Cc1nc2ccccc2n1[C@H]1CC2N(CCC3(c4cccc(CO)c4)CCN(C=O)CC3)C23CC[C@H]3C1.[H][H]
• InChI: InChI=1S/C31H38N4O2.2C2H6.H2/c1-22-32-27-7-2-3-8-28(27)35(22)26-18-25-9-10-31(25)29(19-26)34(31)16-13-30(11-14-33(21-37)15-12-30)24-6-4-5-23(17-24)20-36;2*1-2;/h2-8,17,21,25-26,29,36H,9-16,18-20H2,1H3;2*1-2H3;1H/t25-,26+,29?,31?,34?;;;/m0.../s1
• InChIKey: SBBZCMUMLKOASK-JDMZNTFRSA-N
• XLogP: 6.88
• TPSA: 61.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.83
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;4-[3-(hydroxymethyl)phenyl]-4-[2-[(5R,7S)-5-(2-methylbenzimidazol-1-yl)-2-azatricyclo[5.2.0.01,3]nonan-2-yl]ethyl]piperidine-1-carbaldehyde;molecular hydrogen?

The IUPAC name of ethane;4-[3-(hydroxymethyl)phenyl]-4-[2-[(5R,7S)-5-(2-methylbenzimidazol-1-yl)-2-azatricyclo[5.2.0.01,3]nonan-2-yl]ethyl]piperidine-1-carbaldehyde;molecular hydrogen (CID 142910226) is ethane;4-[3-(hydroxymethyl)phenyl]-4-[2-[(5R,7S)-5-(2-methylbenzimidazol-1-yl)-2-azatricyclo[5.2.0.01,3]nonan-2-yl]ethyl]piperidine-1-carbaldehyde;molecular hydrogen.

What is the SMILES notation for ethane;4-[3-(hydroxymethyl)phenyl]-4-[2-[(5R,7S)-5-(2-methylbenzimidazol-1-yl)-2-azatricyclo[5.2.0.01,3]nonan-2-yl]ethyl]piperidine-1-carbaldehyde;molecular hydrogen?

The canonical SMILES for ethane;4-[3-(hydroxymethyl)phenyl]-4-[2-[(5R,7S)-5-(2-methylbenzimidazol-1-yl)-2-azatricyclo[5.2.0.01,3]nonan-2-yl]ethyl]piperidine-1-carbaldehyde;molecular hydrogen is CC.CC.Cc1nc2ccccc2n1[C@H]1CC2N(CCC3(c4cccc(CO)c4)CCN(C=O)CC3)C23CC[C@H]3C1.[H][H].

What is the InChIKey of ethane;4-[3-(hydroxymethyl)phenyl]-4-[2-[(5R,7S)-5-(2-methylbenzimidazol-1-yl)-2-azatricyclo[5.2.0.01,3]nonan-2-yl]ethyl]piperidine-1-carbaldehyde;molecular hydrogen?

The InChIKey is SBBZCMUMLKOASK-JDMZNTFRSA-N. The full InChI is InChI=1S/C31H38N4O2.2C2H6.H2/c1-22-32-27-7-2-3-8-28(27)35(22)26-18-25-9-10-31(25)29(19-26)34(31)16-13-30(11-14-33(21-37)15-12-30)24-6-4-5-23(17-24)20-36;2*1-2;/h2-8,17,21,25-26,29,36H,9-16,18-20H2,1H3;2*1-2H3;1H/t25-,26+,29?,31?,34?;;;/m0.../s1.

What are the key properties of ethane;4-[3-(hydroxymethyl)phenyl]-4-[2-[(5R,7S)-5-(2-methylbenzimidazol-1-yl)-2-azatricyclo[5.2.0.01,3]nonan-2-yl]ethyl]piperidine-1-carbaldehyde;molecular hydrogen?

ethane;4-[3-(hydroxymethyl)phenyl]-4-[2-[(5R,7S)-5-(2-methylbenzimidazol-1-yl)-2-azatricyclo[5.2.0.01,3]nonan-2-yl]ethyl]piperidine-1-carbaldehyde;molecular hydrogen has a molecular weight of 560.83 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[3-(hydroxymethyl)phenyl]-4-[2-[(5R,7S)-5-(2-methylbenzimidazol-1-yl)-2-azatricyclo[5.2.0.01,3]nonan-2-yl]ethyl]piperidine-1-carbaldehyde;molecular hydrogen is sourced from PubChem (CID 142910226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).