methyl 2-[[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-3-yl]carbamoyl]benzoate

C34H35N8O5+ — CID 138059418

IUPACmethyl 2-[[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-3-yl]carbamoyl]benzoate
SMILESCC#CCN1/C(=[N+]2/CCC[C@@H](NC(=O)c3ccccc3C(=O)OC)C2)N=C2C1C(=O)N(Cc1nc(C)c3ccccc3n1)C(=O)N2C
InChIInChI=1S/C34H34N8O5/c1-5-6-18-41-28-29(39(3)34(46)42(31(28)44)20-27-35-21(2)23-13-9-10-16-26(23)37-27)38-33(41)40-17-11-12-22(19-40)36-30(43)24-14-7-8-15-25(24)32(45)47-4/h7-10,13-16,22,28H,11-12,17-20H2,1-4H3/p+1/t22-,28?/m1/s1
InChIKeyYORYMVUOIQKSIH-WZOMIXFGSA-O
MW635.71 g/mol
LogP2.19
Rot. Bonds6

About methyl 2-[[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-3-yl]carbamoyl]benzoate

methyl 2-[[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-3-yl]carbamoyl]benzoate (PubChem CID 138059418) has the molecular formula C34H35N8O5+ and a molecular weight of 635.71 g/mol. Its IUPAC name is methyl 2-[[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-3-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-3-yl]carbamoyl]benzoate
PubChem CID138059418
Molecular FormulaC34H35N8O5+
Molecular Weight635.71 g/mol
Exact Mass635.27
IUPAC Namemethyl 2-[[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-3-yl]carbamoyl]benzoate
SMILESCC#CCN1/C(=[N+]2/CCC[C@@H](NC(=O)c3ccccc3C(=O)OC)C2)N=C2C1C(=O)N(Cc1nc(C)c3ccccc3n1)C(=O)N2C
InChIInChI=1S/C34H34N8O5/c1-5-6-18-41-28-29(39(3)34(46)42(31(28)44)20-27-35-21(2)23-13-9-10-16-26(23)37-27)38-33(41)40-17-11-12-22(19-40)36-30(43)24-14-7-8-15-25(24)32(45)47-4/h7-10,13-16,22,28H,11-12,17-20H2,1-4H3/p+1/t22-,28?/m1/s1
InChIKeyYORYMVUOIQKSIH-WZOMIXFGSA-O
XLogP2.19
TPSA140.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.71
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-3-yl]carbamoyl]benzoate?
The IUPAC name of methyl 2-[[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-3-yl]carbamoyl]benzoate (CID 138059418) is methyl 2-[[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-3-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 2-[[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-3-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 2-[[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-3-yl]carbamoyl]benzoate is CC#CCN1/C(=[N+]2/CCC[C@@H](NC(=O)c3ccccc3C(=O)OC)C2)N=C2C1C(=O)N(Cc1nc(C)c3ccccc3n1)C(=O)N2C.
What is the InChIKey of methyl 2-[[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-3-yl]carbamoyl]benzoate?
The InChIKey is YORYMVUOIQKSIH-WZOMIXFGSA-O. The full InChI is InChI=1S/C34H34N8O5/c1-5-6-18-41-28-29(39(3)34(46)42(31(28)44)20-27-35-21(2)23-13-9-10-16-26(23)37-27)38-33(41)40-17-11-12-22(19-40)36-30(43)24-14-7-8-15-25(24)32(45)47-4/h7-10,13-16,22,28H,11-12,17-20H2,1-4H3/p+1/t22-,28?/m1/s1.
What are the key properties of methyl 2-[[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-3-yl]carbamoyl]benzoate?
methyl 2-[[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-3-yl]carbamoyl]benzoate has a molecular weight of 635.71 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-3-yl]carbamoyl]benzoate is sourced from PubChem (CID 138059418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).