N-[3-[[1-[(E)-3-amino-2-(2-aminoethyliminomethyl)-3-cyclopropylprop-2-enoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(dimethylamino)propanamide

C28H40N8O4 — CID 166488541

IUPACN-[3-[[1-[(E)-3-amino-2-(2-aminoethyliminomethyl)-3-cyclopropylprop-2-enoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(dimethylamino)propanamide
SMILESCN(C)CCC(=O)Nc1ccc2c(=O)n(CC3(O)CCN(C(=O)C(/C=N/CCN)=C(/N)C4CC4)CC3)cnc2c1
InChIInChI=1S/C28H40N8O4/c1-34(2)12-7-24(37)33-20-5-6-21-23(15-20)32-18-36(26(21)38)17-28(40)8-13-35(14-9-28)27(39)22(16-31-11-10-29)25(30)19-3-4-19/h5-6,15-16,18-19,40H,3-4,7-14,17,29-30H2,1-2H3,(H,33,37)/b25-22+,31-16+
InChIKeySTWFLCNTDJBJPP-PFEPKTKVSA-N
MW552.68 g/mol
LogP0.29
Rot. Bonds11

About N-[3-[[1-[(E)-3-amino-2-(2-aminoethyliminomethyl)-3-cyclopropylprop-2-enoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(dimethylamino)propanamide

N-[3-[[1-[(E)-3-amino-2-(2-aminoethyliminomethyl)-3-cyclopropylprop-2-enoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(dimethylamino)propanamide (PubChem CID 166488541) has the molecular formula C28H40N8O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is N-[3-[[1-[(E)-3-amino-2-(2-aminoethyliminomethyl)-3-cyclopropylprop-2-enoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(dimethylamino)propanamide.

Molecular Properties

Compound NameN-[3-[[1-[(E)-3-amino-2-(2-aminoethyliminomethyl)-3-cyclopropylprop-2-enoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(dimethylamino)propanamide
PubChem CID166488541
Molecular FormulaC28H40N8O4
Molecular Weight552.68 g/mol
Exact Mass552.32
IUPAC NameN-[3-[[1-[(E)-3-amino-2-(2-aminoethyliminomethyl)-3-cyclopropylprop-2-enoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(dimethylamino)propanamide
SMILESCN(C)CCC(=O)Nc1ccc2c(=O)n(CC3(O)CCN(C(=O)C(/C=N/CCN)=C(/N)C4CC4)CC3)cnc2c1
InChIInChI=1S/C28H40N8O4/c1-34(2)12-7-24(37)33-20-5-6-21-23(15-20)32-18-36(26(21)38)17-28(40)8-13-35(14-9-28)27(39)22(16-31-11-10-29)25(30)19-3-4-19/h5-6,15-16,18-19,40H,3-4,7-14,17,29-30H2,1-2H3,(H,33,37)/b25-22+,31-16+
InChIKeySTWFLCNTDJBJPP-PFEPKTKVSA-N
XLogP0.29
TPSA172.17 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[(E)-3-amino-2-(2-aminoethyliminomethyl)-3-cyclopropylprop-2-enoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(dimethylamino)propanamide?
The IUPAC name of N-[3-[[1-[(E)-3-amino-2-(2-aminoethyliminomethyl)-3-cyclopropylprop-2-enoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(dimethylamino)propanamide (CID 166488541) is N-[3-[[1-[(E)-3-amino-2-(2-aminoethyliminomethyl)-3-cyclopropylprop-2-enoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(dimethylamino)propanamide.
What is the SMILES notation for N-[3-[[1-[(E)-3-amino-2-(2-aminoethyliminomethyl)-3-cyclopropylprop-2-enoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(dimethylamino)propanamide?
The canonical SMILES for N-[3-[[1-[(E)-3-amino-2-(2-aminoethyliminomethyl)-3-cyclopropylprop-2-enoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(dimethylamino)propanamide is CN(C)CCC(=O)Nc1ccc2c(=O)n(CC3(O)CCN(C(=O)C(/C=N/CCN)=C(/N)C4CC4)CC3)cnc2c1.
What is the InChIKey of N-[3-[[1-[(E)-3-amino-2-(2-aminoethyliminomethyl)-3-cyclopropylprop-2-enoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(dimethylamino)propanamide?
The InChIKey is STWFLCNTDJBJPP-PFEPKTKVSA-N. The full InChI is InChI=1S/C28H40N8O4/c1-34(2)12-7-24(37)33-20-5-6-21-23(15-20)32-18-36(26(21)38)17-28(40)8-13-35(14-9-28)27(39)22(16-31-11-10-29)25(30)19-3-4-19/h5-6,15-16,18-19,40H,3-4,7-14,17,29-30H2,1-2H3,(H,33,37)/b25-22+,31-16+.
What are the key properties of N-[3-[[1-[(E)-3-amino-2-(2-aminoethyliminomethyl)-3-cyclopropylprop-2-enoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(dimethylamino)propanamide?
N-[3-[[1-[(E)-3-amino-2-(2-aminoethyliminomethyl)-3-cyclopropylprop-2-enoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(dimethylamino)propanamide has a molecular weight of 552.68 g/mol, XLogP of 0.29, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-[(E)-3-amino-2-(2-aminoethyliminomethyl)-3-cyclopropylprop-2-enoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(dimethylamino)propanamide is sourced from PubChem (CID 166488541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).