[8-[5-(4-fluorophenyl)pentan-2-yl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-piperidin-1-ylbutanoate;hydrochloride

C37H48ClFN2O3 — CID 3044919

About [8-[5-(4-fluorophenyl)pentan-2-yl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-piperidin-1-ylbutanoate;hydrochloride

[8-[5-(4-fluorophenyl)pentan-2-yl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-piperidin-1-ylbutanoate;hydrochloride (PubChem CID 3044919) has the molecular formula C37H48ClFN2O3 and a molecular weight of 623.25 g/mol. Its IUPAC name is [8-[5-(4-fluorophenyl)pentan-2-yl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-piperidin-1-ylbutanoate;hydrochloride.

Molecular Properties

• Compound Name: [8-[5-(4-fluorophenyl)pentan-2-yl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-piperidin-1-ylbutanoate;hydrochloride
• PubChem CID: 3044919
• Molecular Formula: C37H48ClFN2O3
• Molecular Weight: 623.25 g/mol
• Exact Mass: 622.33
• IUPAC Name: [8-[5-(4-fluorophenyl)pentan-2-yl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-piperidin-1-ylbutanoate;hydrochloride
• SMILES: C#CCN1CCC2=C(C1)c1c(OC(=O)CCCN3CCCCC3)cc(C(C)CCCc3ccc(F)cc3)cc1OC2(C)C.Cl
• InChI: InChI=1S/C37H47FN2O3.ClH/c1-5-19-40-23-18-32-31(26-40)36-33(42-35(41)13-10-22-39-20-7-6-8-21-39)24-29(25-34(36)43-37(32,3)4)27(2)11-9-12-28-14-16-30(38)17-15-28;/h1,14-17,24-25,27H,6-13,18-23,26H2,2-4H3;1H
• InChIKey: XBSOFODNKQAJFJ-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 42.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.25
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-[5-(4-fluorophenyl)pentan-2-yl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-piperidin-1-ylbutanoate;hydrochloride?

The IUPAC name of [8-[5-(4-fluorophenyl)pentan-2-yl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-piperidin-1-ylbutanoate;hydrochloride (CID 3044919) is [8-[5-(4-fluorophenyl)pentan-2-yl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-piperidin-1-ylbutanoate;hydrochloride.

What is the SMILES notation for [8-[5-(4-fluorophenyl)pentan-2-yl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-piperidin-1-ylbutanoate;hydrochloride?

The canonical SMILES for [8-[5-(4-fluorophenyl)pentan-2-yl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-piperidin-1-ylbutanoate;hydrochloride is C#CCN1CCC2=C(C1)c1c(OC(=O)CCCN3CCCCC3)cc(C(C)CCCc3ccc(F)cc3)cc1OC2(C)C.Cl.

What is the InChIKey of [8-[5-(4-fluorophenyl)pentan-2-yl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-piperidin-1-ylbutanoate;hydrochloride?

The InChIKey is XBSOFODNKQAJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47FN2O3.ClH/c1-5-19-40-23-18-32-31(26-40)36-33(42-35(41)13-10-22-39-20-7-6-8-21-39)24-29(25-34(36)43-37(32,3)4)27(2)11-9-12-28-14-16-30(38)17-15-28;/h1,14-17,24-25,27H,6-13,18-23,26H2,2-4H3;1H.

What are the key properties of [8-[5-(4-fluorophenyl)pentan-2-yl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-piperidin-1-ylbutanoate;hydrochloride?

[8-[5-(4-fluorophenyl)pentan-2-yl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-piperidin-1-ylbutanoate;hydrochloride has a molecular weight of 623.25 g/mol, XLogP of 7.81, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[5-(4-fluorophenyl)pentan-2-yl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-piperidin-1-ylbutanoate;hydrochloride is sourced from PubChem (CID 3044919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).