3-but-2-ynyl-2-[(3R)-3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-5-(methylamino)-N-[(4-methylquinazolin-2-yl)methyl]imidazole-4-carboxamide

C32H32N8O3 — CID 70996194

IUPAC3-but-2-ynyl-2-[(3R)-3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-5-(methylamino)-N-[(4-methylquinazolin-2-yl)methyl]imidazole-4-carboxamide
SMILESCC#CCn1c(N2CCC[C@@H](N3C(=O)c4ccccc4C3=O)C2)nc(NC)c1C(=O)NCc1nc(C)c2ccccc2n1
InChIInChI=1S/C32H32N8O3/c1-4-5-17-39-27(29(41)34-18-26-35-20(2)22-12-8-9-15-25(22)36-26)28(33-3)37-32(39)38-16-10-11-21(19-38)40-30(42)23-13-6-7-14-24(23)31(40)43/h6-9,12-15,21,33H,10-11,16-19H2,1-3H3,(H,34,41)/t21-/m1/s1
InChIKeyWBYTYXUNDDUGDT-OAQYLSRUSA-N
MW576.66 g/mol
LogP3.39
Rot. Bonds7

About 3-but-2-ynyl-2-[(3R)-3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-5-(methylamino)-N-[(4-methylquinazolin-2-yl)methyl]imidazole-4-carboxamide

3-but-2-ynyl-2-[(3R)-3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-5-(methylamino)-N-[(4-methylquinazolin-2-yl)methyl]imidazole-4-carboxamide (PubChem CID 70996194) has the molecular formula C32H32N8O3 and a molecular weight of 576.66 g/mol. Its IUPAC name is 3-but-2-ynyl-2-[(3R)-3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-5-(methylamino)-N-[(4-methylquinazolin-2-yl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-but-2-ynyl-2-[(3R)-3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-5-(methylamino)-N-[(4-methylquinazolin-2-yl)methyl]imidazole-4-carboxamide
PubChem CID70996194
Molecular FormulaC32H32N8O3
Molecular Weight576.66 g/mol
Exact Mass576.26
IUPAC Name3-but-2-ynyl-2-[(3R)-3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-5-(methylamino)-N-[(4-methylquinazolin-2-yl)methyl]imidazole-4-carboxamide
SMILESCC#CCn1c(N2CCC[C@@H](N3C(=O)c4ccccc4C3=O)C2)nc(NC)c1C(=O)NCc1nc(C)c2ccccc2n1
InChIInChI=1S/C32H32N8O3/c1-4-5-17-39-27(29(41)34-18-26-35-20(2)22-12-8-9-15-25(22)36-26)28(33-3)37-32(39)38-16-10-11-21(19-38)40-30(42)23-13-6-7-14-24(23)31(40)43/h6-9,12-15,21,33H,10-11,16-19H2,1-3H3,(H,34,41)/t21-/m1/s1
InChIKeyWBYTYXUNDDUGDT-OAQYLSRUSA-N
XLogP3.39
TPSA125.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.66
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-2-[(3R)-3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-5-(methylamino)-N-[(4-methylquinazolin-2-yl)methyl]imidazole-4-carboxamide?
The IUPAC name of 3-but-2-ynyl-2-[(3R)-3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-5-(methylamino)-N-[(4-methylquinazolin-2-yl)methyl]imidazole-4-carboxamide (CID 70996194) is 3-but-2-ynyl-2-[(3R)-3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-5-(methylamino)-N-[(4-methylquinazolin-2-yl)methyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-but-2-ynyl-2-[(3R)-3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-5-(methylamino)-N-[(4-methylquinazolin-2-yl)methyl]imidazole-4-carboxamide?
The canonical SMILES for 3-but-2-ynyl-2-[(3R)-3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-5-(methylamino)-N-[(4-methylquinazolin-2-yl)methyl]imidazole-4-carboxamide is CC#CCn1c(N2CCC[C@@H](N3C(=O)c4ccccc4C3=O)C2)nc(NC)c1C(=O)NCc1nc(C)c2ccccc2n1.
What is the InChIKey of 3-but-2-ynyl-2-[(3R)-3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-5-(methylamino)-N-[(4-methylquinazolin-2-yl)methyl]imidazole-4-carboxamide?
The InChIKey is WBYTYXUNDDUGDT-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H32N8O3/c1-4-5-17-39-27(29(41)34-18-26-35-20(2)22-12-8-9-15-25(22)36-26)28(33-3)37-32(39)38-16-10-11-21(19-38)40-30(42)23-13-6-7-14-24(23)31(40)43/h6-9,12-15,21,33H,10-11,16-19H2,1-3H3,(H,34,41)/t21-/m1/s1.
What are the key properties of 3-but-2-ynyl-2-[(3R)-3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-5-(methylamino)-N-[(4-methylquinazolin-2-yl)methyl]imidazole-4-carboxamide?
3-but-2-ynyl-2-[(3R)-3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-5-(methylamino)-N-[(4-methylquinazolin-2-yl)methyl]imidazole-4-carboxamide has a molecular weight of 576.66 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynyl-2-[(3R)-3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-5-(methylamino)-N-[(4-methylquinazolin-2-yl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 70996194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).