(3R)-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-fluorophenyl]methyl]piperidine-2,6-dione

C43H48ClFN4O4 — CID 165030957

IUPAC(3R)-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-fluorophenyl]methyl]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c(C)c2C)cc(Cl)c1CN1CCc2c(CC3CCN(c4ccc(C[C@H]5CCC(=O)NC5=O)cc4F)CC3)cccc2C1
InChIInChI=1S/C43H48ClFN4O4/c1-26-27(2)43(52)47(3)24-35(26)33-21-37(44)36(40(22-33)53-4)25-48-15-14-34-30(6-5-7-32(34)23-48)18-28-12-16-49(17-13-28)39-10-8-29(20-38(39)45)19-31-9-11-41(50)46-42(31)51/h5-8,10,20-22,24,28,31H,9,11-19,23,25H2,1-4H3,(H,46,50,51)/t31-/m1/s1
InChIKeyDHHQICVWSDNMIA-WJOKGBTCSA-N
MW739.33 g/mol
LogP7.08
Rot. Bonds9

About (3R)-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-fluorophenyl]methyl]piperidine-2,6-dione

(3R)-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-fluorophenyl]methyl]piperidine-2,6-dione (PubChem CID 165030957) has the molecular formula C43H48ClFN4O4 and a molecular weight of 739.33 g/mol. Its IUPAC name is (3R)-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-fluorophenyl]methyl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3R)-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-fluorophenyl]methyl]piperidine-2,6-dione
PubChem CID165030957
Molecular FormulaC43H48ClFN4O4
Molecular Weight739.33 g/mol
Exact Mass738.33
IUPAC Name(3R)-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-fluorophenyl]methyl]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c(C)c2C)cc(Cl)c1CN1CCc2c(CC3CCN(c4ccc(C[C@H]5CCC(=O)NC5=O)cc4F)CC3)cccc2C1
InChIInChI=1S/C43H48ClFN4O4/c1-26-27(2)43(52)47(3)24-35(26)33-21-37(44)36(40(22-33)53-4)25-48-15-14-34-30(6-5-7-32(34)23-48)18-28-12-16-49(17-13-28)39-10-8-29(20-38(39)45)19-31-9-11-41(50)46-42(31)51/h5-8,10,20-22,24,28,31H,9,11-19,23,25H2,1-4H3,(H,46,50,51)/t31-/m1/s1
InChIKeyDHHQICVWSDNMIA-WJOKGBTCSA-N
XLogP7.08
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.33
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3R)-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-fluorophenyl]methyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-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-fluorophenyl]methyl]piperidine-2,6-dione?
The IUPAC name of (3R)-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-fluorophenyl]methyl]piperidine-2,6-dione (CID 165030957) is (3R)-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-fluorophenyl]methyl]piperidine-2,6-dione.
What is the SMILES notation for (3R)-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-fluorophenyl]methyl]piperidine-2,6-dione?
The canonical SMILES for (3R)-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-fluorophenyl]methyl]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(Cl)c1CN1CCc2c(CC3CCN(c4ccc(C[C@H]5CCC(=O)NC5=O)cc4F)CC3)cccc2C1.
What is the InChIKey of (3R)-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-fluorophenyl]methyl]piperidine-2,6-dione?
The InChIKey is DHHQICVWSDNMIA-WJOKGBTCSA-N. The full InChI is InChI=1S/C43H48ClFN4O4/c1-26-27(2)43(52)47(3)24-35(26)33-21-37(44)36(40(22-33)53-4)25-48-15-14-34-30(6-5-7-32(34)23-48)18-28-12-16-49(17-13-28)39-10-8-29(20-38(39)45)19-31-9-11-41(50)46-42(31)51/h5-8,10,20-22,24,28,31H,9,11-19,23,25H2,1-4H3,(H,46,50,51)/t31-/m1/s1.
What are the key properties of (3R)-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-fluorophenyl]methyl]piperidine-2,6-dione?
(3R)-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-fluorophenyl]methyl]piperidine-2,6-dione has a molecular weight of 739.33 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-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-fluorophenyl]methyl]piperidine-2,6-dione is sourced from PubChem (CID 165030957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).