(2R)-N-[2-[4-[(E)-but-2-enyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide

C29H40N6O4S — CID 88722752

IUPAC(2R)-N-[2-[4-[(E)-but-2-enyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide
SMILESC/C=C/CN1CCN(c2nc(NC(=O)[C@H]3CCCN3C(=S)C(C)CC(C)=O)c3cc(OC)c(OC)cc3n2)CC1
InChIInChI=1S/C29H40N6O4S/c1-6-7-10-33-12-14-34(15-13-33)29-30-22-18-25(39-5)24(38-4)17-21(22)26(32-29)31-27(37)23-9-8-11-35(23)28(40)19(2)16-20(3)36/h6-7,17-19,23H,8-16H2,1-5H3,(H,30,31,32,37)/b7-6+/t19?,23-/m1/s1
InChIKeyQTDYRDACPKSIAM-WXGUPHFSSA-N
MW568.74 g/mol
LogP3.69
Rot. Bonds10

About (2R)-N-[2-[4-[(E)-but-2-enyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide

(2R)-N-[2-[4-[(E)-but-2-enyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide (PubChem CID 88722752) has the molecular formula C29H40N6O4S and a molecular weight of 568.74 g/mol. Its IUPAC name is (2R)-N-[2-[4-[(E)-but-2-enyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-[4-[(E)-but-2-enyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide
PubChem CID88722752
Molecular FormulaC29H40N6O4S
Molecular Weight568.74 g/mol
Exact Mass568.28
IUPAC Name(2R)-N-[2-[4-[(E)-but-2-enyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide
SMILESC/C=C/CN1CCN(c2nc(NC(=O)[C@H]3CCCN3C(=S)C(C)CC(C)=O)c3cc(OC)c(OC)cc3n2)CC1
InChIInChI=1S/C29H40N6O4S/c1-6-7-10-33-12-14-34(15-13-33)29-30-22-18-25(39-5)24(38-4)17-21(22)26(32-29)31-27(37)23-9-8-11-35(23)28(40)19(2)16-20(3)36/h6-7,17-19,23H,8-16H2,1-5H3,(H,30,31,32,37)/b7-6+/t19?,23-/m1/s1
InChIKeyQTDYRDACPKSIAM-WXGUPHFSSA-N
XLogP3.69
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.74
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[4-[(E)-but-2-enyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[2-[4-[(E)-but-2-enyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide (CID 88722752) is (2R)-N-[2-[4-[(E)-but-2-enyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[2-[4-[(E)-but-2-enyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[2-[4-[(E)-but-2-enyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide is C/C=C/CN1CCN(c2nc(NC(=O)[C@H]3CCCN3C(=S)C(C)CC(C)=O)c3cc(OC)c(OC)cc3n2)CC1.
What is the InChIKey of (2R)-N-[2-[4-[(E)-but-2-enyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide?
The InChIKey is QTDYRDACPKSIAM-WXGUPHFSSA-N. The full InChI is InChI=1S/C29H40N6O4S/c1-6-7-10-33-12-14-34(15-13-33)29-30-22-18-25(39-5)24(38-4)17-21(22)26(32-29)31-27(37)23-9-8-11-35(23)28(40)19(2)16-20(3)36/h6-7,17-19,23H,8-16H2,1-5H3,(H,30,31,32,37)/b7-6+/t19?,23-/m1/s1.
What are the key properties of (2R)-N-[2-[4-[(E)-but-2-enyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide?
(2R)-N-[2-[4-[(E)-but-2-enyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide has a molecular weight of 568.74 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[4-[(E)-but-2-enyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 88722752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).