[3-[cyclohexanecarbonyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate

C29H37N3O4 — CID 66826921

About [3-[cyclohexanecarbonyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate

[3-[cyclohexanecarbonyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate (PubChem CID 66826921) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is [3-[cyclohexanecarbonyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [3-[cyclohexanecarbonyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate
• PubChem CID: 66826921
• Molecular Formula: C29H37N3O4
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.28
• IUPAC Name: [3-[cyclohexanecarbonyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate
• SMILES: O=C(O)Oc1ccc2c(c1)C(N(CCC1CCN(c3ccncc3)CC1)C(=O)C1CCCCC1)CC2
• InChI: InChI=1S/C29H37N3O4/c33-28(23-4-2-1-3-5-23)32(27-9-7-22-6-8-25(20-26(22)27)36-29(34)35)19-14-21-12-17-31(18-13-21)24-10-15-30-16-11-24/h6,8,10-11,15-16,20-21,23,27H,1-5,7,9,12-14,17-19H2,(H,34,35)
• InChIKey: NBAARGNXEIYPRO-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[cyclohexanecarbonyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate?

The IUPAC name of [3-[cyclohexanecarbonyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate (CID 66826921) is [3-[cyclohexanecarbonyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate.

What is the SMILES notation for [3-[cyclohexanecarbonyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate?

The canonical SMILES for [3-[cyclohexanecarbonyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate is O=C(O)Oc1ccc2c(c1)C(N(CCC1CCN(c3ccncc3)CC1)C(=O)C1CCCCC1)CC2.

What is the InChIKey of [3-[cyclohexanecarbonyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate?

The InChIKey is NBAARGNXEIYPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c33-28(23-4-2-1-3-5-23)32(27-9-7-22-6-8-25(20-26(22)27)36-29(34)35)19-14-21-12-17-31(18-13-21)24-10-15-30-16-11-24/h6,8,10-11,15-16,20-21,23,27H,1-5,7,9,12-14,17-19H2,(H,34,35).

What are the key properties of [3-[cyclohexanecarbonyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate?

[3-[cyclohexanecarbonyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate has a molecular weight of 491.63 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[cyclohexanecarbonyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate is sourced from PubChem (CID 66826921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).