methyl 4-[4-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methylcarbamoyl]phenyl]benzoate

C31H33N5O5 — CID 44532806

IUPACmethyl 4-[4-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methylcarbamoyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)NCC3CCN(c4nc(N)c5cc(OC)c(OC)cc5n4)CC3)cc2)cc1
InChIInChI=1S/C31H33N5O5/c1-39-26-16-24-25(17-27(26)40-2)34-31(35-28(24)32)36-14-12-19(13-15-36)18-33-29(37)22-8-4-20(5-9-22)21-6-10-23(11-7-21)30(38)41-3/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,33,37)(H2,32,34,35)
InChIKeyLOSVHMVZESORQX-UHFFFAOYSA-N
MW555.64 g/mol
LogP4.33
Rot. Bonds8

About methyl 4-[4-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methylcarbamoyl]phenyl]benzoate

methyl 4-[4-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methylcarbamoyl]phenyl]benzoate (PubChem CID 44532806) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is methyl 4-[4-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methylcarbamoyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methylcarbamoyl]phenyl]benzoate
PubChem CID44532806
Molecular FormulaC31H33N5O5
Molecular Weight555.64 g/mol
Exact Mass555.25
IUPAC Namemethyl 4-[4-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methylcarbamoyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)NCC3CCN(c4nc(N)c5cc(OC)c(OC)cc5n4)CC3)cc2)cc1
InChIInChI=1S/C31H33N5O5/c1-39-26-16-24-25(17-27(26)40-2)34-31(35-28(24)32)36-14-12-19(13-15-36)18-33-29(37)22-8-4-20(5-9-22)21-6-10-23(11-7-21)30(38)41-3/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,33,37)(H2,32,34,35)
InChIKeyLOSVHMVZESORQX-UHFFFAOYSA-N
XLogP4.33
TPSA128.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methylcarbamoyl]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methylcarbamoyl]phenyl]benzoate (CID 44532806) is methyl 4-[4-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methylcarbamoyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methylcarbamoyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methylcarbamoyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(C(=O)NCC3CCN(c4nc(N)c5cc(OC)c(OC)cc5n4)CC3)cc2)cc1.
What is the InChIKey of methyl 4-[4-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methylcarbamoyl]phenyl]benzoate?
The InChIKey is LOSVHMVZESORQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-39-26-16-24-25(17-27(26)40-2)34-31(35-28(24)32)36-14-12-19(13-15-36)18-33-29(37)22-8-4-20(5-9-22)21-6-10-23(11-7-21)30(38)41-3/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,33,37)(H2,32,34,35).
What are the key properties of methyl 4-[4-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methylcarbamoyl]phenyl]benzoate?
methyl 4-[4-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methylcarbamoyl]phenyl]benzoate has a molecular weight of 555.64 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methylcarbamoyl]phenyl]benzoate is sourced from PubChem (CID 44532806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).