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

C36H45FN2O4 — CID 88767419

IUPAC[8-[5-(4-fluorophenyl)pentyl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate
SMILESC#CCN1CCC2=C(C1)c1c(OC(=O)CCCN3CCOCC3)cc(CCCCCc3ccc(F)cc3)cc1OC2(C)C
InChIInChI=1S/C36H45FN2O4/c1-4-17-39-19-16-31-30(26-39)35-32(42-34(40)11-8-18-38-20-22-41-23-21-38)24-28(25-33(35)43-36(31,2)3)10-7-5-6-9-27-12-14-29(37)15-13-27/h1,12-15,24-25H,5-11,16-23,26H2,2-3H3
InChIKeyKBSRWUCFHPLLOY-UHFFFAOYSA-N
MW588.76 g/mol
LogP6.06
Rot. Bonds12

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

[8-[5-(4-fluorophenyl)pentyl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate (PubChem CID 88767419) has the molecular formula C36H45FN2O4 and a molecular weight of 588.76 g/mol. Its IUPAC name is [8-[5-(4-fluorophenyl)pentyl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate.

Molecular Properties

Compound Name[8-[5-(4-fluorophenyl)pentyl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate
PubChem CID88767419
Molecular FormulaC36H45FN2O4
Molecular Weight588.76 g/mol
Exact Mass588.34
IUPAC Name[8-[5-(4-fluorophenyl)pentyl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate
SMILESC#CCN1CCC2=C(C1)c1c(OC(=O)CCCN3CCOCC3)cc(CCCCCc3ccc(F)cc3)cc1OC2(C)C
InChIInChI=1S/C36H45FN2O4/c1-4-17-39-19-16-31-30(26-39)35-32(42-34(40)11-8-18-38-20-22-41-23-21-38)24-28(25-33(35)43-36(31,2)3)10-7-5-6-9-27-12-14-29(37)15-13-27/h1,12-15,24-25H,5-11,16-23,26H2,2-3H3
InChIKeyKBSRWUCFHPLLOY-UHFFFAOYSA-N
XLogP6.06
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.76
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [8-[5-(4-fluorophenyl)pentyl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [8-[5-(4-fluorophenyl)pentyl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate?
The IUPAC name of [8-[5-(4-fluorophenyl)pentyl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate (CID 88767419) is [8-[5-(4-fluorophenyl)pentyl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate.
What is the SMILES notation for [8-[5-(4-fluorophenyl)pentyl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate?
The canonical SMILES for [8-[5-(4-fluorophenyl)pentyl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate is C#CCN1CCC2=C(C1)c1c(OC(=O)CCCN3CCOCC3)cc(CCCCCc3ccc(F)cc3)cc1OC2(C)C.
What is the InChIKey of [8-[5-(4-fluorophenyl)pentyl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate?
The InChIKey is KBSRWUCFHPLLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FN2O4/c1-4-17-39-19-16-31-30(26-39)35-32(42-34(40)11-8-18-38-20-22-41-23-21-38)24-28(25-33(35)43-36(31,2)3)10-7-5-6-9-27-12-14-29(37)15-13-27/h1,12-15,24-25H,5-11,16-23,26H2,2-3H3.
What are the key properties of [8-[5-(4-fluorophenyl)pentyl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate?
[8-[5-(4-fluorophenyl)pentyl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate has a molecular weight of 588.76 g/mol, XLogP of 6.06, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[5-(4-fluorophenyl)pentyl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate is sourced from PubChem (CID 88767419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).