4-(3,4-dimethoxyphenyl)-4-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)-6,11-dioxa-1-azaspiro[4.6]undec-8-ene-7,10-dione

C47H49FN4O11 — CID 139764561

IUPAC4-(3,4-dimethoxyphenyl)-4-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)-6,11-dioxa-1-azaspiro[4.6]undec-8-ene-7,10-dione
SMILESCOc1ccc(C2(CCN3CCC(O)(c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C23OC(=O)C=CC(=O)O3)cc1OC
InChIInChI=1S/C47H49FN4O11/c1-57-36-15-12-32(28-37(36)58-2)45(19-25-52(47(45)62-40(53)16-17-41(54)63-47)43(55)31-26-38(59-3)42(61-5)39(27-31)60-4)18-22-50-23-20-46(56,21-24-50)44-49-34-8-6-7-9-35(34)51(44)29-30-10-13-33(48)14-11-30/h6-17,26-28,56H,18-25,29H2,1-5H3
InChIKeyXBSQKLDHXPYDCF-UHFFFAOYSA-N
MW864.92 g/mol
LogP5.73
Rot. Bonds13

About 4-(3,4-dimethoxyphenyl)-4-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)-6,11-dioxa-1-azaspiro[4.6]undec-8-ene-7,10-dione

4-(3,4-dimethoxyphenyl)-4-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)-6,11-dioxa-1-azaspiro[4.6]undec-8-ene-7,10-dione (PubChem CID 139764561) has the molecular formula C47H49FN4O11 and a molecular weight of 864.92 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-4-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)-6,11-dioxa-1-azaspiro[4.6]undec-8-ene-7,10-dione.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-4-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)-6,11-dioxa-1-azaspiro[4.6]undec-8-ene-7,10-dione
PubChem CID139764561
Molecular FormulaC47H49FN4O11
Molecular Weight864.92 g/mol
Exact Mass864.34
IUPAC Name4-(3,4-dimethoxyphenyl)-4-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)-6,11-dioxa-1-azaspiro[4.6]undec-8-ene-7,10-dione
SMILESCOc1ccc(C2(CCN3CCC(O)(c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C23OC(=O)C=CC(=O)O3)cc1OC
InChIInChI=1S/C47H49FN4O11/c1-57-36-15-12-32(28-37(36)58-2)45(19-25-52(47(45)62-40(53)16-17-41(54)63-47)43(55)31-26-38(59-3)42(61-5)39(27-31)60-4)18-22-50-23-20-46(56,21-24-50)44-49-34-8-6-7-9-35(34)51(44)29-30-10-13-33(48)14-11-30/h6-17,26-28,56H,18-25,29H2,1-5H3
InChIKeyXBSQKLDHXPYDCF-UHFFFAOYSA-N
XLogP5.73
TPSA160.35 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.92
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 4-(3,4-dimethoxyphenyl)-4-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)-6,11-dioxa-1-azaspiro[4.6]undec-8-ene-7,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-4-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)-6,11-dioxa-1-azaspiro[4.6]undec-8-ene-7,10-dione?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-4-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)-6,11-dioxa-1-azaspiro[4.6]undec-8-ene-7,10-dione (CID 139764561) is 4-(3,4-dimethoxyphenyl)-4-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)-6,11-dioxa-1-azaspiro[4.6]undec-8-ene-7,10-dione.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-4-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)-6,11-dioxa-1-azaspiro[4.6]undec-8-ene-7,10-dione?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-4-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)-6,11-dioxa-1-azaspiro[4.6]undec-8-ene-7,10-dione is COc1ccc(C2(CCN3CCC(O)(c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C23OC(=O)C=CC(=O)O3)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-4-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)-6,11-dioxa-1-azaspiro[4.6]undec-8-ene-7,10-dione?
The InChIKey is XBSQKLDHXPYDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49FN4O11/c1-57-36-15-12-32(28-37(36)58-2)45(19-25-52(47(45)62-40(53)16-17-41(54)63-47)43(55)31-26-38(59-3)42(61-5)39(27-31)60-4)18-22-50-23-20-46(56,21-24-50)44-49-34-8-6-7-9-35(34)51(44)29-30-10-13-33(48)14-11-30/h6-17,26-28,56H,18-25,29H2,1-5H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-4-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)-6,11-dioxa-1-azaspiro[4.6]undec-8-ene-7,10-dione?
4-(3,4-dimethoxyphenyl)-4-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)-6,11-dioxa-1-azaspiro[4.6]undec-8-ene-7,10-dione has a molecular weight of 864.92 g/mol, XLogP of 5.73, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-4-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-(3,4,5-trimethoxybenzoyl)-6,11-dioxa-1-azaspiro[4.6]undec-8-ene-7,10-dione is sourced from PubChem (CID 139764561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).