3-[4-[4-[[2-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

C42H47ClFN5O4 — CID 164720677

IUPAC3-[4-[4-[[2-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c(C)c2C)cc(Cl)c1CN1CCc2c(CC3CCN(c4ccc(NC5CCC(=O)NC5=O)cc4F)CC3)cccc2C1
InChIInChI=1S/C42H47ClFN5O4/c1-25-26(2)42(52)47(3)23-33(25)30-19-35(43)34(39(20-30)53-4)24-48-15-14-32-28(6-5-7-29(32)22-48)18-27-12-16-49(17-13-27)38-10-8-31(21-36(38)44)45-37-9-11-40(50)46-41(37)51/h5-8,10,19-21,23,27,37,45H,9,11-18,22,24H2,1-4H3,(H,46,50,51)
InChIKeyAJRRBXRAXBAICY-UHFFFAOYSA-N
MW740.32 g/mol
LogP6.70
Rot. Bonds9

About 3-[4-[4-[[2-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

3-[4-[4-[[2-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 164720677) has the molecular formula C42H47ClFN5O4 and a molecular weight of 740.32 g/mol. Its IUPAC name is 3-[4-[4-[[2-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[[2-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
PubChem CID164720677
Molecular FormulaC42H47ClFN5O4
Molecular Weight740.32 g/mol
Exact Mass739.33
IUPAC Name3-[4-[4-[[2-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c(C)c2C)cc(Cl)c1CN1CCc2c(CC3CCN(c4ccc(NC5CCC(=O)NC5=O)cc4F)CC3)cccc2C1
InChIInChI=1S/C42H47ClFN5O4/c1-25-26(2)42(52)47(3)23-33(25)30-19-35(43)34(39(20-30)53-4)24-48-15-14-32-28(6-5-7-29(32)22-48)18-27-12-16-49(17-13-27)38-10-8-31(21-36(38)44)45-37-9-11-40(50)46-41(37)51/h5-8,10,19-21,23,27,37,45H,9,11-18,22,24H2,1-4H3,(H,46,50,51)
InChIKeyAJRRBXRAXBAICY-UHFFFAOYSA-N
XLogP6.70
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.32
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[4-[[2-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[2-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[[2-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (CID 164720677) is 3-[4-[4-[[2-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[[2-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[[2-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(Cl)c1CN1CCc2c(CC3CCN(c4ccc(NC5CCC(=O)NC5=O)cc4F)CC3)cccc2C1.
What is the InChIKey of 3-[4-[4-[[2-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The InChIKey is AJRRBXRAXBAICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47ClFN5O4/c1-25-26(2)42(52)47(3)23-33(25)30-19-35(43)34(39(20-30)53-4)24-48-15-14-32-28(6-5-7-29(32)22-48)18-27-12-16-49(17-13-27)38-10-8-31(21-36(38)44)45-37-9-11-40(50)46-41(37)51/h5-8,10,19-21,23,27,37,45H,9,11-18,22,24H2,1-4H3,(H,46,50,51).
What are the key properties of 3-[4-[4-[[2-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
3-[4-[4-[[2-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 740.32 g/mol, XLogP of 6.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[2-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 164720677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).