3-[4-[[1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]piperidin-4-yl]amino]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione

C37H39F3N8O4 — CID 171488030

IUPAC3-[4-[[1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]piperidin-4-yl]amino]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nc2cc1N1CCC(Nc2cccc3c(O)n(C4CCC(=O)NC4=O)cc23)CC1
InChIInChI=1S/C37H39F3N8O4/c1-19(21-13-22(37(38,39)40)15-23(41)14-21)42-34-26-16-32(52-3)31(17-29(26)43-20(2)44-34)47-11-9-24(10-12-47)45-28-6-4-5-25-27(28)18-48(36(25)51)30-7-8-33(49)46-35(30)50/h4-6,13-19,24,30,45,51H,7-12,41H2,1-3H3,(H,42,43,44)(H,46,49,50)/t19-,30?/m1/s1
InChIKeyMFZYXBHYZNGYFS-HZRSZRRBSA-N
MW716.77 g/mol
LogP6.44
Rot. Bonds8

About 3-[4-[[1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]piperidin-4-yl]amino]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione

3-[4-[[1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]piperidin-4-yl]amino]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione (PubChem CID 171488030) has the molecular formula C37H39F3N8O4 and a molecular weight of 716.77 g/mol. Its IUPAC name is 3-[4-[[1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]piperidin-4-yl]amino]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]piperidin-4-yl]amino]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione
PubChem CID171488030
Molecular FormulaC37H39F3N8O4
Molecular Weight716.77 g/mol
Exact Mass716.30
IUPAC Name3-[4-[[1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]piperidin-4-yl]amino]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nc2cc1N1CCC(Nc2cccc3c(O)n(C4CCC(=O)NC4=O)cc23)CC1
InChIInChI=1S/C37H39F3N8O4/c1-19(21-13-22(37(38,39)40)15-23(41)14-21)42-34-26-16-32(52-3)31(17-29(26)43-20(2)44-34)47-11-9-24(10-12-47)45-28-6-4-5-25-27(28)18-48(36(25)51)30-7-8-33(49)46-35(30)50/h4-6,13-19,24,30,45,51H,7-12,41H2,1-3H3,(H,42,43,44)(H,46,49,50)/t19-,30?/m1/s1
InChIKeyMFZYXBHYZNGYFS-HZRSZRRBSA-N
XLogP6.44
TPSA159.66 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.77
LogP ≤ 56.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]piperidin-4-yl]amino]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]piperidin-4-yl]amino]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione (CID 171488030) is 3-[4-[[1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]piperidin-4-yl]amino]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]piperidin-4-yl]amino]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]piperidin-4-yl]amino]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione is COc1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nc2cc1N1CCC(Nc2cccc3c(O)n(C4CCC(=O)NC4=O)cc23)CC1.
What is the InChIKey of 3-[4-[[1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]piperidin-4-yl]amino]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MFZYXBHYZNGYFS-HZRSZRRBSA-N. The full InChI is InChI=1S/C37H39F3N8O4/c1-19(21-13-22(37(38,39)40)15-23(41)14-21)42-34-26-16-32(52-3)31(17-29(26)43-20(2)44-34)47-11-9-24(10-12-47)45-28-6-4-5-25-27(28)18-48(36(25)51)30-7-8-33(49)46-35(30)50/h4-6,13-19,24,30,45,51H,7-12,41H2,1-3H3,(H,42,43,44)(H,46,49,50)/t19-,30?/m1/s1.
What are the key properties of 3-[4-[[1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]piperidin-4-yl]amino]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione?
3-[4-[[1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]piperidin-4-yl]amino]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 716.77 g/mol, XLogP of 6.44, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]piperidin-4-yl]amino]-1-hydroxyisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171488030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).