4-[4-[3,3-difluoro-1-[[2-[[2-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione

C45H46F2N4O4 — CID 165021062

IUPAC4-[4-[3,3-difluoro-1-[[2-[[2-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3ccccc23)ccc1CN1CCc2c(cccc2CN2CCC(c3ccc(NC4CCC(=O)CC4=O)cc3)C(F)(F)C2)C1
InChIInChI=1S/C45H46F2N4O4/c1-49-27-39(37-8-3-4-9-38(37)44(49)54)30-10-11-33(43(22-30)55-2)26-50-20-18-36-31(24-50)6-5-7-32(36)25-51-21-19-40(45(46,47)28-51)29-12-14-34(15-13-29)48-41-17-16-35(52)23-42(41)53/h3-15,22,27,40-41,48H,16-21,23-26,28H2,1-2H3
InChIKeyLEAUPWIRSBGQKR-UHFFFAOYSA-N
MW744.88 g/mol
LogP7.50
Rot. Bonds9

About 4-[4-[3,3-difluoro-1-[[2-[[2-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione

4-[4-[3,3-difluoro-1-[[2-[[2-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione (PubChem CID 165021062) has the molecular formula C45H46F2N4O4 and a molecular weight of 744.88 g/mol. Its IUPAC name is 4-[4-[3,3-difluoro-1-[[2-[[2-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[4-[3,3-difluoro-1-[[2-[[2-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione
PubChem CID165021062
Molecular FormulaC45H46F2N4O4
Molecular Weight744.88 g/mol
Exact Mass744.35
IUPAC Name4-[4-[3,3-difluoro-1-[[2-[[2-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3ccccc23)ccc1CN1CCc2c(cccc2CN2CCC(c3ccc(NC4CCC(=O)CC4=O)cc3)C(F)(F)C2)C1
InChIInChI=1S/C45H46F2N4O4/c1-49-27-39(37-8-3-4-9-38(37)44(49)54)30-10-11-33(43(22-30)55-2)26-50-20-18-36-31(24-50)6-5-7-32(36)25-51-21-19-40(45(46,47)28-51)29-12-14-34(15-13-29)48-41-17-16-35(52)23-42(41)53/h3-15,22,27,40-41,48H,16-21,23-26,28H2,1-2H3
InChIKeyLEAUPWIRSBGQKR-UHFFFAOYSA-N
XLogP7.50
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.88
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[4-[3,3-difluoro-1-[[2-[[2-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,3-difluoro-1-[[2-[[2-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione?
The IUPAC name of 4-[4-[3,3-difluoro-1-[[2-[[2-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione (CID 165021062) is 4-[4-[3,3-difluoro-1-[[2-[[2-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[4-[3,3-difluoro-1-[[2-[[2-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione?
The canonical SMILES for 4-[4-[3,3-difluoro-1-[[2-[[2-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione is COc1cc(-c2cn(C)c(=O)c3ccccc23)ccc1CN1CCc2c(cccc2CN2CCC(c3ccc(NC4CCC(=O)CC4=O)cc3)C(F)(F)C2)C1.
What is the InChIKey of 4-[4-[3,3-difluoro-1-[[2-[[2-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione?
The InChIKey is LEAUPWIRSBGQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46F2N4O4/c1-49-27-39(37-8-3-4-9-38(37)44(49)54)30-10-11-33(43(22-30)55-2)26-50-20-18-36-31(24-50)6-5-7-32(36)25-51-21-19-40(45(46,47)28-51)29-12-14-34(15-13-29)48-41-17-16-35(52)23-42(41)53/h3-15,22,27,40-41,48H,16-21,23-26,28H2,1-2H3.
What are the key properties of 4-[4-[3,3-difluoro-1-[[2-[[2-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione?
4-[4-[3,3-difluoro-1-[[2-[[2-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione has a molecular weight of 744.88 g/mol, XLogP of 7.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,3-difluoro-1-[[2-[[2-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione is sourced from PubChem (CID 165021062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).