ethyl 3-methyl-2-[[2-[[4-(2-phenoxybenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

C33H37N5O4 — CID 143397564

IUPACethyl 3-methyl-2-[[2-[[4-(2-phenoxybenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
SMILESCCOC(=O)C(Nc1nc(CN2CCN(C(=O)c3ccccc3Oc3ccccc3)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C33H37N5O4/c1-4-41-33(40)30(23(2)3)36-31-25-14-8-10-16-27(25)34-29(35-31)22-37-18-20-38(21-19-37)32(39)26-15-9-11-17-28(26)42-24-12-6-5-7-13-24/h5-17,23,30H,4,18-22H2,1-3H3,(H,34,35,36)
InChIKeyXDNQSDHQLGDRDA-UHFFFAOYSA-N
MW567.69 g/mol
LogP5.38
Rot. Bonds10

About ethyl 3-methyl-2-[[2-[[4-(2-phenoxybenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

ethyl 3-methyl-2-[[2-[[4-(2-phenoxybenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (PubChem CID 143397564) has the molecular formula C33H37N5O4 and a molecular weight of 567.69 g/mol. Its IUPAC name is ethyl 3-methyl-2-[[2-[[4-(2-phenoxybenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[[2-[[4-(2-phenoxybenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
PubChem CID143397564
Molecular FormulaC33H37N5O4
Molecular Weight567.69 g/mol
Exact Mass567.28
IUPAC Nameethyl 3-methyl-2-[[2-[[4-(2-phenoxybenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
SMILESCCOC(=O)C(Nc1nc(CN2CCN(C(=O)c3ccccc3Oc3ccccc3)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C33H37N5O4/c1-4-41-33(40)30(23(2)3)36-31-25-14-8-10-16-27(25)34-29(35-31)22-37-18-20-38(21-19-37)32(39)26-15-9-11-17-28(26)42-24-12-6-5-7-13-24/h5-17,23,30H,4,18-22H2,1-3H3,(H,34,35,36)
InChIKeyXDNQSDHQLGDRDA-UHFFFAOYSA-N
XLogP5.38
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[[2-[[4-(2-phenoxybenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The IUPAC name of ethyl 3-methyl-2-[[2-[[4-(2-phenoxybenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (CID 143397564) is ethyl 3-methyl-2-[[2-[[4-(2-phenoxybenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[[2-[[4-(2-phenoxybenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[[2-[[4-(2-phenoxybenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is CCOC(=O)C(Nc1nc(CN2CCN(C(=O)c3ccccc3Oc3ccccc3)CC2)nc2ccccc12)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[[2-[[4-(2-phenoxybenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The InChIKey is XDNQSDHQLGDRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O4/c1-4-41-33(40)30(23(2)3)36-31-25-14-8-10-16-27(25)34-29(35-31)22-37-18-20-38(21-19-37)32(39)26-15-9-11-17-28(26)42-24-12-6-5-7-13-24/h5-17,23,30H,4,18-22H2,1-3H3,(H,34,35,36).
What are the key properties of ethyl 3-methyl-2-[[2-[[4-(2-phenoxybenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
ethyl 3-methyl-2-[[2-[[4-(2-phenoxybenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate has a molecular weight of 567.69 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[[2-[[4-(2-phenoxybenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is sourced from PubChem (CID 143397564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).