3-[5-[8-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C41H47N7O5 — CID 175880275

IUPAC3-[5-[8-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3ccc(N4CCC(CN5C6CCC5CN(c5ccc7c(c5)CN(C5CCC(=O)NC5=O)C7)C6)CC4)cc3)nc2c1
InChIInChI=1S/C41H47N7O5/c1-52-33-18-34-38(36(19-33)53-2)41(51)44-39(42-34)26-3-6-29(7-4-26)45-15-13-25(14-16-45)20-48-31-9-10-32(48)24-46(23-31)30-8-5-27-21-47(22-28(27)17-30)35-11-12-37(49)43-40(35)50/h3-8,17-19,25,31-32,35H,9-16,20-24H2,1-2H3,(H,42,44,51)(H,43,49,50)
InChIKeyWURINIBYXZAXPN-UHFFFAOYSA-N
MW717.87 g/mol
LogP4.30
Rot. Bonds8

About 3-[5-[8-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[5-[8-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 175880275) has the molecular formula C41H47N7O5 and a molecular weight of 717.87 g/mol. Its IUPAC name is 3-[5-[8-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[8-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
PubChem CID175880275
Molecular FormulaC41H47N7O5
Molecular Weight717.87 g/mol
Exact Mass717.36
IUPAC Name3-[5-[8-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3ccc(N4CCC(CN5C6CCC5CN(c5ccc7c(c5)CN(C5CCC(=O)NC5=O)C7)C6)CC4)cc3)nc2c1
InChIInChI=1S/C41H47N7O5/c1-52-33-18-34-38(36(19-33)53-2)41(51)44-39(42-34)26-3-6-29(7-4-26)45-15-13-25(14-16-45)20-48-31-9-10-32(48)24-46(23-31)30-8-5-27-21-47(22-28(27)17-30)35-11-12-37(49)43-40(35)50/h3-8,17-19,25,31-32,35H,9-16,20-24H2,1-2H3,(H,42,44,51)(H,43,49,50)
InChIKeyWURINIBYXZAXPN-UHFFFAOYSA-N
XLogP4.30
TPSA123.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.87
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[8-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[8-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 175880275) is 3-[5-[8-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[8-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[8-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is COc1cc(OC)c2c(=O)[nH]c(-c3ccc(N4CCC(CN5C6CCC5CN(c5ccc7c(c5)CN(C5CCC(=O)NC5=O)C7)C6)CC4)cc3)nc2c1.
What is the InChIKey of 3-[5-[8-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WURINIBYXZAXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N7O5/c1-52-33-18-34-38(36(19-33)53-2)41(51)44-39(42-34)26-3-6-29(7-4-26)45-15-13-25(14-16-45)20-48-31-9-10-32(48)24-46(23-31)30-8-5-27-21-47(22-28(27)17-30)35-11-12-37(49)43-40(35)50/h3-8,17-19,25,31-32,35H,9-16,20-24H2,1-2H3,(H,42,44,51)(H,43,49,50).
What are the key properties of 3-[5-[8-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
3-[5-[8-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 717.87 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[8-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175880275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).